1.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "1fdb22ad",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "from pandas_profiling import ProfileReport\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "a4cc5628",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "    }\n",
       "\n",
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       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>S.N.</th>\n",
       "      <th>Traded Companies</th>\n",
       "      <th>No. Of Transaction</th>\n",
       "      <th>Max Price</th>\n",
       "      <th>Min Price</th>\n",
       "      <th>Closing Price</th>\n",
       "      <th>Traded Shares</th>\n",
       "      <th>Amount</th>\n",
       "      <th>Previous Closing</th>\n",
       "      <th>Difference Rs.</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>10.25% Sunrise Bank Debenture 2083</td>\n",
       "      <td>1</td>\n",
       "      <td>1007.0</td>\n",
       "      <td>1007.0</td>\n",
       "      <td>1007.0</td>\n",
       "      <td>50.0</td>\n",
       "      <td>50350.0</td>\n",
       "      <td>1014.3</td>\n",
       "      <td>-7.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>12 % Goodwill Finance Limited Debenture 2083</td>\n",
       "      <td>1</td>\n",
       "      <td>1140.0</td>\n",
       "      <td>1140.0</td>\n",
       "      <td>1140.0</td>\n",
       "      <td>50.0</td>\n",
       "      <td>57000.0</td>\n",
       "      <td>1140.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>12% ICFC Finance Limited Debenture 2083</td>\n",
       "      <td>2</td>\n",
       "      <td>1120.0</td>\n",
       "      <td>1120.0</td>\n",
       "      <td>1120.0</td>\n",
       "      <td>75.0</td>\n",
       "      <td>84000.0</td>\n",
       "      <td>1120.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>9.5% Manjushree Finance Limited Debenture 2085</td>\n",
       "      <td>2</td>\n",
       "      <td>976.0</td>\n",
       "      <td>975.0</td>\n",
       "      <td>975.0</td>\n",
       "      <td>50.0</td>\n",
       "      <td>48775.0</td>\n",
       "      <td>980.0</td>\n",
       "      <td>-5.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>5</td>\n",
       "      <td>Aarambha Chautari Laghubitta Bittiya Sanstha L...</td>\n",
       "      <td>42</td>\n",
       "      <td>1457.0</td>\n",
       "      <td>1410.0</td>\n",
       "      <td>1448.0</td>\n",
       "      <td>1391.0</td>\n",
       "      <td>1983202.1</td>\n",
       "      <td>1485.0</td>\n",
       "      <td>-37.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>6</td>\n",
       "      <td>Agriculture Development Bank Limited</td>\n",
       "      <td>250</td>\n",
       "      <td>510.9</td>\n",
       "      <td>500.0</td>\n",
       "      <td>509.0</td>\n",
       "      <td>26076.0</td>\n",
       "      <td>13179497.6</td>\n",
       "      <td>509.5</td>\n",
       "      <td>-0.5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>7</td>\n",
       "      <td>Ajod Insurance Limited</td>\n",
       "      <td>56</td>\n",
       "      <td>725.0</td>\n",
       "      <td>705.0</td>\n",
       "      <td>710.0</td>\n",
       "      <td>1860.0</td>\n",
       "      <td>1319153.0</td>\n",
       "      <td>712.1</td>\n",
       "      <td>-2.1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>8</td>\n",
       "      <td>Ankhu Khola Jalvidhyut Company Ltd</td>\n",
       "      <td>55</td>\n",
       "      <td>311.0</td>\n",
       "      <td>298.0</td>\n",
       "      <td>308.0</td>\n",
       "      <td>4904.0</td>\n",
       "      <td>1490180.0</td>\n",
       "      <td>308.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>9</td>\n",
       "      <td>Api Power Company Ltd.</td>\n",
       "      <td>622</td>\n",
       "      <td>433.0</td>\n",
       "      <td>420.2</td>\n",
       "      <td>429.0</td>\n",
       "      <td>116592.0</td>\n",
       "      <td>49695519.0</td>\n",
       "      <td>435.0</td>\n",
       "      <td>-6.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>10</td>\n",
       "      <td>Arun Kabeli Power Ltd.</td>\n",
       "      <td>466</td>\n",
       "      <td>482.7</td>\n",
       "      <td>466.1</td>\n",
       "      <td>476.0</td>\n",
       "      <td>66133.0</td>\n",
       "      <td>31338410.5</td>\n",
       "      <td>482.0</td>\n",
       "      <td>-6.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>11</td>\n",
       "      <td>Arun Valley Hydropower Development Co. Ltd.</td>\n",
       "      <td>844</td>\n",
       "      <td>439.0</td>\n",
       "      <td>400.0</td>\n",
       "      <td>405.0</td>\n",
       "      <td>183755.0</td>\n",
       "      <td>74980133.6</td>\n",
       "      <td>424.9</td>\n",
       "      <td>-19.9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>12</td>\n",
       "      <td>Asha Laghubitta Bittiya Sanstha Ltd</td>\n",
       "      <td>66</td>\n",
       "      <td>1755.0</td>\n",
       "      <td>1717.0</td>\n",
       "      <td>1719.0</td>\n",
       "      <td>3689.0</td>\n",
       "      <td>6399440.3</td>\n",
       "      <td>1720.0</td>\n",
       "      <td>-1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>13</td>\n",
       "      <td>Asian Life Insurance Co. Limited</td>\n",
       "      <td>56</td>\n",
       "      <td>1192.0</td>\n",
       "      <td>1165.0</td>\n",
       "      <td>1192.0</td>\n",
       "      <td>10288.0</td>\n",
       "      <td>12072244.5</td>\n",
       "      <td>1190.0</td>\n",
       "      <td>2.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>14</td>\n",
       "      <td>Bank of Kathmandu Ltd.</td>\n",
       "      <td>196</td>\n",
       "      <td>342.0</td>\n",
       "      <td>335.0</td>\n",
       "      <td>341.6</td>\n",
       "      <td>27522.0</td>\n",
       "      <td>9365782.7</td>\n",
       "      <td>344.0</td>\n",
       "      <td>-2.4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>15</td>\n",
       "      <td>Barun Hydropower Co. Ltd.</td>\n",
       "      <td>122</td>\n",
       "      <td>416.0</td>\n",
       "      <td>400.0</td>\n",
       "      <td>404.0</td>\n",
       "      <td>12876.0</td>\n",
       "      <td>5205219.2</td>\n",
       "      <td>415.0</td>\n",
       "      <td>-11.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>16</td>\n",
       "      <td>Best Finance Company Ltd.</td>\n",
       "      <td>174</td>\n",
       "      <td>433.0</td>\n",
       "      <td>416.0</td>\n",
       "      <td>428.0</td>\n",
       "      <td>16182.0</td>\n",
       "      <td>6875706.8</td>\n",
       "      <td>432.2</td>\n",
       "      <td>-4.2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>17</td>\n",
       "      <td>Bishal Bazar Company Limited</td>\n",
       "      <td>22</td>\n",
       "      <td>5450.0</td>\n",
       "      <td>5250.0</td>\n",
       "      <td>5330.0</td>\n",
       "      <td>477.0</td>\n",
       "      <td>2530510.0</td>\n",
       "      <td>5488.0</td>\n",
       "      <td>-158.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>18</td>\n",
       "      <td>Bottlers Nepal (Terai) Limited</td>\n",
       "      <td>1</td>\n",
       "      <td>10450.0</td>\n",
       "      <td>10450.0</td>\n",
       "      <td>10450.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>104500.0</td>\n",
       "      <td>10300.0</td>\n",
       "      <td>150.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>19</td>\n",
       "      <td>Butwal Power Company Limited</td>\n",
       "      <td>139</td>\n",
       "      <td>510.0</td>\n",
       "      <td>490.0</td>\n",
       "      <td>502.0</td>\n",
       "      <td>10656.0</td>\n",
       "      <td>5303381.0</td>\n",
       "      <td>500.0</td>\n",
       "      <td>2.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>20</td>\n",
       "      <td>CEDB Hydropower Development Company Limited</td>\n",
       "      <td>146</td>\n",
       "      <td>877.2</td>\n",
       "      <td>825.2</td>\n",
       "      <td>831.0</td>\n",
       "      <td>8577.0</td>\n",
       "      <td>7155464.0</td>\n",
       "      <td>860.0</td>\n",
       "      <td>-29.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    S.N.                                   Traded Companies  \\\n",
       "0      1                 10.25% Sunrise Bank Debenture 2083   \n",
       "1      2       12 % Goodwill Finance Limited Debenture 2083   \n",
       "2      3            12% ICFC Finance Limited Debenture 2083   \n",
       "3      4     9.5% Manjushree Finance Limited Debenture 2085   \n",
       "4      5  Aarambha Chautari Laghubitta Bittiya Sanstha L...   \n",
       "5      6               Agriculture Development Bank Limited   \n",
       "6      7                             Ajod Insurance Limited   \n",
       "7      8                 Ankhu Khola Jalvidhyut Company Ltd   \n",
       "8      9                             Api Power Company Ltd.   \n",
       "9     10                             Arun Kabeli Power Ltd.   \n",
       "10    11        Arun Valley Hydropower Development Co. Ltd.   \n",
       "11    12                Asha Laghubitta Bittiya Sanstha Ltd   \n",
       "12    13                   Asian Life Insurance Co. Limited   \n",
       "13    14                             Bank of Kathmandu Ltd.   \n",
       "14    15                          Barun Hydropower Co. Ltd.   \n",
       "15    16                          Best Finance Company Ltd.   \n",
       "16    17                       Bishal Bazar Company Limited   \n",
       "17    18                     Bottlers Nepal (Terai) Limited   \n",
       "18    19                       Butwal Power Company Limited   \n",
       "19    20        CEDB Hydropower Development Company Limited   \n",
       "\n",
       "    No. Of Transaction  Max Price  Min Price  Closing Price  Traded Shares  \\\n",
       "0                    1     1007.0     1007.0         1007.0           50.0   \n",
       "1                    1     1140.0     1140.0         1140.0           50.0   \n",
       "2                    2     1120.0     1120.0         1120.0           75.0   \n",
       "3                    2      976.0      975.0          975.0           50.0   \n",
       "4                   42     1457.0     1410.0         1448.0         1391.0   \n",
       "5                  250      510.9      500.0          509.0        26076.0   \n",
       "6                   56      725.0      705.0          710.0         1860.0   \n",
       "7                   55      311.0      298.0          308.0         4904.0   \n",
       "8                  622      433.0      420.2          429.0       116592.0   \n",
       "9                  466      482.7      466.1          476.0        66133.0   \n",
       "10                 844      439.0      400.0          405.0       183755.0   \n",
       "11                  66     1755.0     1717.0         1719.0         3689.0   \n",
       "12                  56     1192.0     1165.0         1192.0        10288.0   \n",
       "13                 196      342.0      335.0          341.6        27522.0   \n",
       "14                 122      416.0      400.0          404.0        12876.0   \n",
       "15                 174      433.0      416.0          428.0        16182.0   \n",
       "16                  22     5450.0     5250.0         5330.0          477.0   \n",
       "17                   1    10450.0    10450.0        10450.0           10.0   \n",
       "18                 139      510.0      490.0          502.0        10656.0   \n",
       "19                 146      877.2      825.2          831.0         8577.0   \n",
       "\n",
       "        Amount  Previous Closing  Difference Rs.  \n",
       "0      50350.0            1014.3            -7.3  \n",
       "1      57000.0            1140.0             0.0  \n",
       "2      84000.0            1120.0             0.0  \n",
       "3      48775.0             980.0            -5.0  \n",
       "4    1983202.1            1485.0           -37.0  \n",
       "5   13179497.6             509.5            -0.5  \n",
       "6    1319153.0             712.1            -2.1  \n",
       "7    1490180.0             308.0             0.0  \n",
       "8   49695519.0             435.0            -6.0  \n",
       "9   31338410.5             482.0            -6.0  \n",
       "10  74980133.6             424.9           -19.9  \n",
       "11   6399440.3            1720.0            -1.0  \n",
       "12  12072244.5            1190.0             2.0  \n",
       "13   9365782.7             344.0            -2.4  \n",
       "14   5205219.2             415.0           -11.0  \n",
       "15   6875706.8             432.2            -4.2  \n",
       "16   2530510.0            5488.0          -158.0  \n",
       "17    104500.0           10300.0           150.0  \n",
       "18   5303381.0             500.0             2.0  \n",
       "19   7155464.0             860.0           -29.0  "
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rs=pd.read_clipboard()\n",
    "rs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "ba52f569",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem=pd.read_csv(\"chem.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "3f974d81",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4         No Data  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4         No Data  No Data           No Data   \n",
       "4         Antibody          4         No Data  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "efb157bd",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             object\n",
       "Synonyms                         object\n",
       "Type                             object\n",
       "Max Phase                         int64\n",
       "MolecularWeight                  object\n",
       "AlogP                            object\n",
       "PolarSurface Area                object\n",
       "HBA                              object\n",
       "HBD                              object\n",
       "RO5Violations                    object\n",
       "RotatableBonds                   object\n",
       "PassesRo3                        object\n",
       "QEDWeighted                      object\n",
       "CXAcidicpKa                      object\n",
       "CXBasicpKa                       object\n",
       "CXLogP                           object\n",
       "CXLogD                           object\n",
       "AromaticRings                    object\n",
       "StructureType                    object\n",
       "InorganicFlag                     int64\n",
       "HeavyAtoms                       object\n",
       "HBALipinski                      object\n",
       "HBDLipinski                      object\n",
       "RO5ViolationsLipinski            object\n",
       "MolecularWeight(Monoisotopic)    object\n",
       "MolecularSpecies                 object\n",
       "MolecularFormula                 object\n",
       "Smiles                           object\n",
       "dtype: object"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "2c8b176d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "8206b89da14247da9938ec266460d14a",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Summarize dataset:   0%|          | 0/41 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "03c2d14c938f48348eb1e254d320283e",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Generate report structure:   0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "7e0b9e61f7a141048d7af1221fe6470e",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Render HTML:   0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "ce3dde13576e4b88a67ba202f1da1d62",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Export report to file:   0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "profile=ProfileReport(chem)\n",
    "profile.to_file(output_file='chemistry.html')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "021b7b27",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<class 'pandas.core.frame.DataFrame'>\n",
      "RangeIndex: 99 entries, 0 to 98\n",
      "Data columns (total 28 columns):\n",
      " #   Column                         Non-Null Count  Dtype \n",
      "---  ------                         --------------  ----- \n",
      " 0   Name                           99 non-null     object\n",
      " 1   Synonyms                       99 non-null     object\n",
      " 2   Type                           99 non-null     object\n",
      " 3   Max Phase                      99 non-null     int64 \n",
      " 4   MolecularWeight                99 non-null     object\n",
      " 5   AlogP                          99 non-null     object\n",
      " 6   PolarSurface Area              99 non-null     object\n",
      " 7   HBA                            99 non-null     object\n",
      " 8   HBD                            99 non-null     object\n",
      " 9   RO5Violations                  99 non-null     object\n",
      " 10  RotatableBonds                 99 non-null     object\n",
      " 11  PassesRo3                      99 non-null     object\n",
      " 12  QEDWeighted                    99 non-null     object\n",
      " 13  CXAcidicpKa                    99 non-null     object\n",
      " 14  CXBasicpKa                     99 non-null     object\n",
      " 15  CXLogP                         99 non-null     object\n",
      " 16  CXLogD                         99 non-null     object\n",
      " 17  AromaticRings                  99 non-null     object\n",
      " 18  StructureType                  99 non-null     object\n",
      " 19  InorganicFlag                  99 non-null     int64 \n",
      " 20  HeavyAtoms                     99 non-null     object\n",
      " 21  HBALipinski                    99 non-null     object\n",
      " 22  HBDLipinski                    99 non-null     object\n",
      " 23  RO5ViolationsLipinski          99 non-null     object\n",
      " 24  MolecularWeight(Monoisotopic)  99 non-null     object\n",
      " 25  MolecularSpecies               99 non-null     object\n",
      " 26  MolecularFormula               99 non-null     object\n",
      " 27  Smiles                         99 non-null     object\n",
      "dtypes: int64(2), object(26)\n",
      "memory usage: 21.8+ KB\n"
     ]
    }
   ],
   "source": [
    "chem.info()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "426ff129",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
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       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
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       "      <th>count</th>\n",
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       "      <td>99</td>\n",
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       "      <td>99</td>\n",
       "      <td>99.000000</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
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       "      <th>unique</th>\n",
       "      <td>99</td>\n",
       "      <td>99</td>\n",
       "      <td>8</td>\n",
       "      <td>NaN</td>\n",
       "      <td>76</td>\n",
       "      <td>56</td>\n",
       "      <td>51</td>\n",
       "      <td>11</td>\n",
       "      <td>10</td>\n",
       "      <td>5</td>\n",
       "      <td>...</td>\n",
       "      <td>4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>33</td>\n",
       "      <td>13</td>\n",
       "      <td>11</td>\n",
       "      <td>5</td>\n",
       "      <td>71</td>\n",
       "      <td>5</td>\n",
       "      <td>76</td>\n",
       "      <td>76</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>top</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Abiraterone, CB 7598, CB-7598, Zytiga</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>NaN</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>NaN</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>freq</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>24</td>\n",
       "      <td>40</td>\n",
       "      <td>40</td>\n",
       "      <td>40</td>\n",
       "      <td>40</td>\n",
       "      <td>44</td>\n",
       "      <td>...</td>\n",
       "      <td>73</td>\n",
       "      <td>NaN</td>\n",
       "      <td>40</td>\n",
       "      <td>40</td>\n",
       "      <td>40</td>\n",
       "      <td>41</td>\n",
       "      <td>24</td>\n",
       "      <td>40</td>\n",
       "      <td>24</td>\n",
       "      <td>24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>mean</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.838384</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.070707</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>std</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.759563</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.257639</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>min</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25%</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50%</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75%</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>max</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>11 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "              Name                               Synonyms            Type  \\\n",
       "count           99                                     99              99   \n",
       "unique          99                                     99               8   \n",
       "top     AMLODIPINE  Abiraterone, CB 7598, CB-7598, Zytiga  Small molecule   \n",
       "freq             1                                      1              71   \n",
       "mean           NaN                                    NaN             NaN   \n",
       "std            NaN                                    NaN             NaN   \n",
       "min            NaN                                    NaN             NaN   \n",
       "25%            NaN                                    NaN             NaN   \n",
       "50%            NaN                                    NaN             NaN   \n",
       "75%            NaN                                    NaN             NaN   \n",
       "max            NaN                                    NaN             NaN   \n",
       "\n",
       "        Max Phase MolecularWeight    AlogP PolarSurface Area      HBA  \\\n",
       "count   99.000000              99       99                99       99   \n",
       "unique        NaN              76       56                51       11   \n",
       "top           NaN         No Data  No Data           No Data  No Data   \n",
       "freq          NaN              24       40                40       40   \n",
       "mean     2.838384             NaN      NaN               NaN      NaN   \n",
       "std      1.759563             NaN      NaN               NaN      NaN   \n",
       "min      0.000000             NaN      NaN               NaN      NaN   \n",
       "25%      0.000000             NaN      NaN               NaN      NaN   \n",
       "50%      4.000000             NaN      NaN               NaN      NaN   \n",
       "75%      4.000000             NaN      NaN               NaN      NaN   \n",
       "max      4.000000             NaN      NaN               NaN      NaN   \n",
       "\n",
       "            HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "count        99            99  ...            99     99.000000         99   \n",
       "unique       10             5  ...             4           NaN         33   \n",
       "top     No Data             0  ...           MOL           NaN    No Data   \n",
       "freq         40            44  ...            73           NaN         40   \n",
       "mean        NaN           NaN  ...           NaN      0.070707        NaN   \n",
       "std         NaN           NaN  ...           NaN      0.257639        NaN   \n",
       "min         NaN           NaN  ...           NaN      0.000000        NaN   \n",
       "25%         NaN           NaN  ...           NaN      0.000000        NaN   \n",
       "50%         NaN           NaN  ...           NaN      0.000000        NaN   \n",
       "75%         NaN           NaN  ...           NaN      0.000000        NaN   \n",
       "max         NaN           NaN  ...           NaN      1.000000        NaN   \n",
       "\n",
       "       HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "count           99          99                    99   \n",
       "unique          13          11                     5   \n",
       "top        No Data     No Data                     0   \n",
       "freq            40          40                    41   \n",
       "mean           NaN         NaN                   NaN   \n",
       "std            NaN         NaN                   NaN   \n",
       "min            NaN         NaN                   NaN   \n",
       "25%            NaN         NaN                   NaN   \n",
       "50%            NaN         NaN                   NaN   \n",
       "75%            NaN         NaN                   NaN   \n",
       "max            NaN         NaN                   NaN   \n",
       "\n",
       "       MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "count                             99               99               99   \n",
       "unique                            71                5               76   \n",
       "top                          No Data          No Data          No Data   \n",
       "freq                              24               40               24   \n",
       "mean                             NaN              NaN              NaN   \n",
       "std                              NaN              NaN              NaN   \n",
       "min                              NaN              NaN              NaN   \n",
       "25%                              NaN              NaN              NaN   \n",
       "50%                              NaN              NaN              NaN   \n",
       "75%                              NaN              NaN              NaN   \n",
       "max                              NaN              NaN              NaN   \n",
       "\n",
       "         Smiles  \n",
       "count        99  \n",
       "unique       76  \n",
       "top     No Data  \n",
       "freq         24  \n",
       "mean        NaN  \n",
       "std         NaN  \n",
       "min         NaN  \n",
       "25%         NaN  \n",
       "50%         NaN  \n",
       "75%         NaN  \n",
       "max         NaN  \n",
       "\n",
       "[11 rows x 28 columns]"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.describe(include='all')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "700a633b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['Name',\n",
       " 'Synonyms',\n",
       " 'Type',\n",
       " 'Max Phase',\n",
       " 'MolecularWeight',\n",
       " 'AlogP',\n",
       " 'PolarSurface Area',\n",
       " 'HBA',\n",
       " 'HBD',\n",
       " 'RO5Violations',\n",
       " 'RotatableBonds',\n",
       " 'PassesRo3',\n",
       " 'QEDWeighted',\n",
       " 'CXAcidicpKa',\n",
       " 'CXBasicpKa',\n",
       " 'CXLogP',\n",
       " 'CXLogD',\n",
       " 'AromaticRings',\n",
       " 'StructureType',\n",
       " 'InorganicFlag',\n",
       " 'HeavyAtoms',\n",
       " 'HBALipinski',\n",
       " 'HBDLipinski',\n",
       " 'RO5ViolationsLipinski',\n",
       " 'MolecularWeight(Monoisotopic)',\n",
       " 'MolecularSpecies',\n",
       " 'MolecularFormula',\n",
       " 'Smiles']"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(chem.columns)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "bb61d334",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "AMLODIPINE                 1\n",
       "ACAMPROSATE                1\n",
       "AMOROLFINE                 1\n",
       "ALVIMOPAN                  1\n",
       "ADRENALONE                 1\n",
       "                          ..\n",
       "ALIPOGENE TIPARVOVEC       1\n",
       "ALUMINUM HYDROXIDE         1\n",
       "ALGLUCERASE                1\n",
       "AMINOSALICYLATE CALCIUM    1\n",
       "ALDESLEUKIN                1\n",
       "Name: Name, Length: 99, dtype: int64"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.Name.value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "19d39733",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<bound method IndexOpsMixin.value_counts of 0        1.46\n",
       "1     No Data\n",
       "2     No Data\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94       2.27\n",
       "95    No Data\n",
       "96       4.66\n",
       "97    No Data\n",
       "98    No Data\n",
       "Name: AlogP, Length: 99, dtype: object>"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.AlogP.value_counts"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "abeaf6eb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "No Data    40\n",
       "2          18\n",
       "3          12\n",
       "4          12\n",
       "7           4\n",
       "5           3\n",
       "1           3\n",
       "8           3\n",
       "6           2\n",
       "19          1\n",
       "11          1\n",
       "Name: HBA, dtype: int64"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.HBA.value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "4240db12",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<bound method IndexOpsMixin.value_counts of 0           1\n",
       "1     No Data\n",
       "2     No Data\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94          8\n",
       "95    No Data\n",
       "96          6\n",
       "97    No Data\n",
       "98    No Data\n",
       "Name: RotatableBonds, Length: 99, dtype: object>"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.RotatableBonds.value_counts"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "0d84a25c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "No Data       40\n",
       "NEUTRAL       23\n",
       "ACID          20\n",
       "ZWITTERION     8\n",
       "BASE           8\n",
       "Name: MolecularSpecies, dtype: int64"
      ]
     },
     "execution_count": 34,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.MolecularSpecies.value_counts()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "6eb4e687",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['Name', 'Synonyms', 'Type', 'Max Phase', 'MolecularWeight', 'AlogP', 'PolarSurface Area', 'HBA', 'HBD', 'RO5Violations', 'RotatableBonds', 'PassesRo3', 'QEDWeighted', 'CXAcidicpKa', 'CXBasicpKa', 'CXLogP', 'CXLogD', 'AromaticRings', 'StructureType', 'InorganicFlag', 'HeavyAtoms', 'HBALipinski', 'HBDLipinski', 'RO5ViolationsLipinski', 'MolecularWeight(Monoisotopic)', 'MolecularSpecies', 'MolecularFormula', 'Smiles']\n"
     ]
    }
   ],
   "source": [
    "print(list(chem.columns))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "id": "b8a142a2",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>HBA</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>HBD</th>\n",
       "      <th>HBALipinski</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>1.46</td>\n",
       "      <td>2</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>2.27</td>\n",
       "      <td>7</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2</td>\n",
       "      <td>7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>4.66</td>\n",
       "      <td>2</td>\n",
       "      <td>317.52</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 6 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name    AlogP      HBA MolecularWeight      HBD  \\\n",
       "0    4-DIMETHYLAMINOPHENOL     1.46        2          137.18        1   \n",
       "1            ABALOPARATIDE  No Data  No Data         No Data  No Data   \n",
       "2                 ABARELIX  No Data  No Data         1416.09  No Data   \n",
       "3                ABATACEPT  No Data  No Data         No Data  No Data   \n",
       "4                ABCIXIMAB  No Data  No Data         No Data  No Data   \n",
       "..                     ...      ...      ...             ...      ...   \n",
       "94              AMLODIPINE     2.27        7          408.88        2   \n",
       "95       AMMONIUM CHLORIDE  No Data  No Data           53.49  No Data   \n",
       "96              AMOROLFINE     4.66        2          317.52        0   \n",
       "97            AMYL NITRITE  No Data  No Data           234.3  No Data   \n",
       "98  AMYLASE (PANCRELIPASE)  No Data  No Data         No Data  No Data   \n",
       "\n",
       "   HBALipinski  \n",
       "0            2  \n",
       "1      No Data  \n",
       "2      No Data  \n",
       "3      No Data  \n",
       "4      No Data  \n",
       "..         ...  \n",
       "94           7  \n",
       "95     No Data  \n",
       "96           2  \n",
       "97     No Data  \n",
       "98     No Data  \n",
       "\n",
       "[99 rows x 6 columns]"
      ]
     },
     "execution_count": 37,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[['Name','AlogP','HBA','MolecularWeight','HBD','HBALipinski']]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "7444d370",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>98 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "5                 ABETIMUS                                           Abetimus   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "1           Protein          4         No Data  No Data           No Data   \n",
       "2           Protein          4         1416.09  No Data           No Data   \n",
       "3           Protein          4         No Data  No Data           No Data   \n",
       "4          Antibody          4         No Data  No Data           No Data   \n",
       "5   Oligonucleotide          0         No Data  No Data           No Data   \n",
       "..              ...        ...             ...      ...               ...   \n",
       "94   Small molecule          4          408.88     2.27             99.88   \n",
       "95   Small molecule          4           53.49  No Data           No Data   \n",
       "96   Small molecule          4          317.52     4.66             12.47   \n",
       "97   Small molecule          4           234.3  No Data           No Data   \n",
       "98           Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "5   No Data  No Data       No Data  ...          NONE             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "5     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "5                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "5                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[98 rows x 28 columns]"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.Name.str.startswith('A')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "id": "636abb84",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>0 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "Empty DataFrame\n",
       "Columns: [Name, Synonyms, Type, Max Phase, MolecularWeight, AlogP, PolarSurface Area, HBA, HBD, RO5Violations, RotatableBonds, PassesRo3, QEDWeighted, CXAcidicpKa, CXBasicpKa, CXLogP, CXLogD, AromaticRings, StructureType, InorganicFlag, HeavyAtoms, HBALipinski, HBDLipinski, RO5ViolationsLipinski, MolecularWeight(Monoisotopic), MolecularSpecies, MolecularFormula, Smiles]\n",
       "Index: []\n",
       "\n",
       "[0 rows x 28 columns]"
      ]
     },
     "execution_count": 39,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.Name.str.endswith('a')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "id": "09f172b3",
   "metadata": {},
   "outputs": [
    {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
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      "text/plain": [
       "Empty DataFrame\n",
       "Columns: [Name, Synonyms, Type, Max Phase, MolecularWeight, AlogP, PolarSurface Area, HBA, HBD, RO5Violations, RotatableBonds, PassesRo3, QEDWeighted, CXAcidicpKa, CXBasicpKa, CXLogP, CXLogD, AromaticRings, StructureType, InorganicFlag, HeavyAtoms, HBALipinski, HBDLipinski, RO5ViolationsLipinski, MolecularWeight(Monoisotopic), MolecularSpecies, MolecularFormula, Smiles]\n",
       "Index: []\n",
       "\n",
       "[0 rows x 28 columns]"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
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   ],
   "source": [
    "chem[chem.InorganicFlag.between(100, 400)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "id": "ee7f39c4",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>ADALIMUMAB</td>\n",
       "      <td>Adalimumab, Adalimumab beta, Adalimumab (genet...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>AFELIMOMAB</td>\n",
       "      <td>Afelimomab, LU-54107, MAK-195F, Segard</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>AGALSIDASE ALFA</td>\n",
       "      <td>Agalsidase alfa, Agalsidase alfa (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>AGALSIDASE BETA</td>\n",
       "      <td>Agalsidase beta, Agalsidase beta (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>AIR, MEDICAL</td>\n",
       "      <td>Air, compressed, Air, medical, Medical air</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>ALBIGLUTIDE</td>\n",
       "      <td>Albiglutide, Albiglutide (genetical recombinat...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>ALBINTERFERON ALFA-2B</td>\n",
       "      <td>Albinterferon alfa-2b, Albuferon</td>\n",
       "      <td>Protein</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>ALBUMIN HUMAN</td>\n",
       "      <td>Albumin, Albuminar-5, Albumin human, Albumin (...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>ALBUMIN, AGGREGATED</td>\n",
       "      <td>Albumin, aggregated, MP 4006, Perflutren, huma...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>ALDESLEUKIN</td>\n",
       "      <td>Aldesleukin, Human interleukin-2, Ilt-101, ILT...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>ALEFACEPT</td>\n",
       "      <td>Alefacept, Amevive, BG9273, BG-9273, BG9712, B...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>ALEMTUZUMAB</td>\n",
       "      <td>Alemtuzumab, Alemtuzumab (genetical recombinat...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>ALGINIC ACID</td>\n",
       "      <td>Alginic acid, E-400, INS-400, INS NO.400</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>ALGLUCERASE</td>\n",
       "      <td>Alglucerase, Ceredase</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>ALGLUCOSIDASE ALFA</td>\n",
       "      <td>Acid .alpha.-glucosidase, Alglucosidase alfa, ...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>ALIPOGENE TIPARVOVEC</td>\n",
       "      <td>Alipogene tiparvovec</td>\n",
       "      <td>Gene</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>ALIROCUMAB</td>\n",
       "      <td>Alirocumab, Praluent, REGN727, REGN-727, SAR23...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>ALUMINUM CHLOROHYDRATE</td>\n",
       "      <td>Aluminium chlorohydrate, Aluminum chlorhydroxi...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>AMINO ACIDS</td>\n",
       "      <td>Aminess, Amino acids, Amino acids nos, Aminosy...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>24 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "5                 ABETIMUS                                           Abetimus   \n",
       "22              ADALIMUMAB  Adalimumab, Adalimumab beta, Adalimumab (genet...   \n",
       "27              AFELIMOMAB             Afelimomab, LU-54107, MAK-195F, Segard   \n",
       "28         AGALSIDASE ALFA  Agalsidase alfa, Agalsidase alfa (genetical re...   \n",
       "29         AGALSIDASE BETA  Agalsidase beta, Agalsidase beta (genetical re...   \n",
       "30            AIR, MEDICAL         Air, compressed, Air, medical, Medical air   \n",
       "33             ALBIGLUTIDE  Albiglutide, Albiglutide (genetical recombinat...   \n",
       "34   ALBINTERFERON ALFA-2B                   Albinterferon alfa-2b, Albuferon   \n",
       "35           ALBUMIN HUMAN  Albumin, Albuminar-5, Albumin human, Albumin (...   \n",
       "36     ALBUMIN, AGGREGATED  Albumin, aggregated, MP 4006, Perflutren, huma...   \n",
       "39             ALDESLEUKIN  Aldesleukin, Human interleukin-2, Ilt-101, ILT...   \n",
       "41               ALEFACEPT  Alefacept, Amevive, BG9273, BG-9273, BG9712, B...   \n",
       "42             ALEMTUZUMAB  Alemtuzumab, Alemtuzumab (genetical recombinat...   \n",
       "49            ALGINIC ACID           Alginic acid, E-400, INS-400, INS NO.400   \n",
       "50             ALGLUCERASE                              Alglucerase, Ceredase   \n",
       "51      ALGLUCOSIDASE ALFA  Acid .alpha.-glucosidase, Alglucosidase alfa, ...   \n",
       "52    ALIPOGENE TIPARVOVEC                               Alipogene tiparvovec   \n",
       "53              ALIROCUMAB  Alirocumab, Praluent, REGN727, REGN-727, SAR23...   \n",
       "70  ALUMINUM CHLOROHYDRATE  Aluminium chlorohydrate, Aluminum chlorhydroxi...   \n",
       "83             AMINO ACIDS  Aminess, Amino acids, Amino acids nos, Aminosy...   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "1           Protein          4         No Data  No Data           No Data   \n",
       "3           Protein          4         No Data  No Data           No Data   \n",
       "4          Antibody          4         No Data  No Data           No Data   \n",
       "5   Oligonucleotide          0         No Data  No Data           No Data   \n",
       "22         Antibody          4         No Data  No Data           No Data   \n",
       "27         Antibody          0         No Data  No Data           No Data   \n",
       "28           Enzyme          4         No Data  No Data           No Data   \n",
       "29           Enzyme          4         No Data  No Data           No Data   \n",
       "30          Unknown          0         No Data  No Data           No Data   \n",
       "33          Protein          4         No Data  No Data           No Data   \n",
       "34          Protein          3         No Data  No Data           No Data   \n",
       "35          Protein          4         No Data  No Data           No Data   \n",
       "36          Protein          4         No Data  No Data           No Data   \n",
       "39          Protein          4         No Data  No Data           No Data   \n",
       "41          Protein          4         No Data  No Data           No Data   \n",
       "42         Antibody          4         No Data  No Data           No Data   \n",
       "49          Unknown          3         No Data  No Data           No Data   \n",
       "50           Enzyme          4         No Data  No Data           No Data   \n",
       "51           Enzyme          4         No Data  No Data           No Data   \n",
       "52             Gene          4         No Data  No Data           No Data   \n",
       "53         Antibody          4         No Data  No Data           No Data   \n",
       "70          Unknown          4         No Data  No Data           No Data   \n",
       "83          Unknown          4         No Data  No Data           No Data   \n",
       "98           Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "5   No Data  No Data       No Data  ...          NONE             0   \n",
       "22  No Data  No Data       No Data  ...           SEQ             0   \n",
       "27  No Data  No Data       No Data  ...           SEQ             0   \n",
       "28  No Data  No Data       No Data  ...          NONE             0   \n",
       "29  No Data  No Data       No Data  ...          NONE             0   \n",
       "30  No Data  No Data       No Data  ...          NONE             0   \n",
       "33  No Data  No Data       No Data  ...          NONE             0   \n",
       "34  No Data  No Data       No Data  ...          NONE             0   \n",
       "35  No Data  No Data       No Data  ...           SEQ             0   \n",
       "36  No Data  No Data       No Data  ...          NONE             0   \n",
       "39  No Data  No Data       No Data  ...           SEQ             0   \n",
       "41  No Data  No Data       No Data  ...           SEQ             0   \n",
       "42  No Data  No Data       No Data  ...           SEQ             0   \n",
       "49  No Data  No Data       No Data  ...          NONE             0   \n",
       "50  No Data  No Data       No Data  ...           SEQ             0   \n",
       "51  No Data  No Data       No Data  ...           SEQ             0   \n",
       "52  No Data  No Data       No Data  ...          NONE             0   \n",
       "53  No Data  No Data       No Data  ...           SEQ             0   \n",
       "70  No Data  No Data       No Data  ...          NONE             0   \n",
       "83  No Data  No Data       No Data  ...          NONE             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "1     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "5     No Data     No Data     No Data               No Data   \n",
       "22    No Data     No Data     No Data               No Data   \n",
       "27    No Data     No Data     No Data               No Data   \n",
       "28    No Data     No Data     No Data               No Data   \n",
       "29    No Data     No Data     No Data               No Data   \n",
       "30    No Data     No Data     No Data               No Data   \n",
       "33    No Data     No Data     No Data               No Data   \n",
       "34    No Data     No Data     No Data               No Data   \n",
       "35    No Data     No Data     No Data               No Data   \n",
       "36    No Data     No Data     No Data               No Data   \n",
       "39    No Data     No Data     No Data               No Data   \n",
       "41    No Data     No Data     No Data               No Data   \n",
       "42    No Data     No Data     No Data               No Data   \n",
       "49    No Data     No Data     No Data               No Data   \n",
       "50    No Data     No Data     No Data               No Data   \n",
       "51    No Data     No Data     No Data               No Data   \n",
       "52    No Data     No Data     No Data               No Data   \n",
       "53    No Data     No Data     No Data               No Data   \n",
       "70    No Data     No Data     No Data               No Data   \n",
       "83    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula   Smiles  \n",
       "1                        No Data          No Data          No Data  No Data  \n",
       "3                        No Data          No Data          No Data  No Data  \n",
       "4                        No Data          No Data          No Data  No Data  \n",
       "5                        No Data          No Data          No Data  No Data  \n",
       "22                       No Data          No Data          No Data  No Data  \n",
       "27                       No Data          No Data          No Data  No Data  \n",
       "28                       No Data          No Data          No Data  No Data  \n",
       "29                       No Data          No Data          No Data  No Data  \n",
       "30                       No Data          No Data          No Data  No Data  \n",
       "33                       No Data          No Data          No Data  No Data  \n",
       "34                       No Data          No Data          No Data  No Data  \n",
       "35                       No Data          No Data          No Data  No Data  \n",
       "36                       No Data          No Data          No Data  No Data  \n",
       "39                       No Data          No Data          No Data  No Data  \n",
       "41                       No Data          No Data          No Data  No Data  \n",
       "42                       No Data          No Data          No Data  No Data  \n",
       "49                       No Data          No Data          No Data  No Data  \n",
       "50                       No Data          No Data          No Data  No Data  \n",
       "51                       No Data          No Data          No Data  No Data  \n",
       "52                       No Data          No Data          No Data  No Data  \n",
       "53                       No Data          No Data          No Data  No Data  \n",
       "70                       No Data          No Data          No Data  No Data  \n",
       "83                       No Data          No Data          No Data  No Data  \n",
       "98                       No Data          No Data          No Data  No Data  \n",
       "\n",
       "[24 rows x 28 columns]"
      ]
     },
     "execution_count": 41,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.MolecularWeight.str.contains('No Data')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "id": "61a41434",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "99"
      ]
     },
     "execution_count": 42,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(chem.Type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "id": "720bd7ef",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>ADALIMUMAB</td>\n",
       "      <td>Adalimumab, Adalimumab beta, Adalimumab (genet...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>AFELIMOMAB</td>\n",
       "      <td>Afelimomab, LU-54107, MAK-195F, Segard</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>AGALSIDASE ALFA</td>\n",
       "      <td>Agalsidase alfa, Agalsidase alfa (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>AGALSIDASE BETA</td>\n",
       "      <td>Agalsidase beta, Agalsidase beta (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>AIR, MEDICAL</td>\n",
       "      <td>Air, compressed, Air, medical, Medical air</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>ALBIGLUTIDE</td>\n",
       "      <td>Albiglutide, Albiglutide (genetical recombinat...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>ALBINTERFERON ALFA-2B</td>\n",
       "      <td>Albinterferon alfa-2b, Albuferon</td>\n",
       "      <td>Protein</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>ALBUMIN HUMAN</td>\n",
       "      <td>Albumin, Albuminar-5, Albumin human, Albumin (...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>ALBUMIN, AGGREGATED</td>\n",
       "      <td>Albumin, aggregated, MP 4006, Perflutren, huma...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>ALDESLEUKIN</td>\n",
       "      <td>Aldesleukin, Human interleukin-2, Ilt-101, ILT...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>ALEFACEPT</td>\n",
       "      <td>Alefacept, Amevive, BG9273, BG-9273, BG9712, B...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>ALEMTUZUMAB</td>\n",
       "      <td>Alemtuzumab, Alemtuzumab (genetical recombinat...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>ALGINIC ACID</td>\n",
       "      <td>Alginic acid, E-400, INS-400, INS NO.400</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>ALGLUCERASE</td>\n",
       "      <td>Alglucerase, Ceredase</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>ALGLUCOSIDASE ALFA</td>\n",
       "      <td>Acid .alpha.-glucosidase, Alglucosidase alfa, ...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>ALIPOGENE TIPARVOVEC</td>\n",
       "      <td>Alipogene tiparvovec</td>\n",
       "      <td>Gene</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>ALIROCUMAB</td>\n",
       "      <td>Alirocumab, Praluent, REGN727, REGN-727, SAR23...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>ALUMINUM CHLOROHYDRATE</td>\n",
       "      <td>Aluminium chlorohydrate, Aluminum chlorhydroxi...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>AMINO ACIDS</td>\n",
       "      <td>Aminess, Amino acids, Amino acids nos, Aminosy...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>24 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "5                 ABETIMUS                                           Abetimus   \n",
       "22              ADALIMUMAB  Adalimumab, Adalimumab beta, Adalimumab (genet...   \n",
       "27              AFELIMOMAB             Afelimomab, LU-54107, MAK-195F, Segard   \n",
       "28         AGALSIDASE ALFA  Agalsidase alfa, Agalsidase alfa (genetical re...   \n",
       "29         AGALSIDASE BETA  Agalsidase beta, Agalsidase beta (genetical re...   \n",
       "30            AIR, MEDICAL         Air, compressed, Air, medical, Medical air   \n",
       "33             ALBIGLUTIDE  Albiglutide, Albiglutide (genetical recombinat...   \n",
       "34   ALBINTERFERON ALFA-2B                   Albinterferon alfa-2b, Albuferon   \n",
       "35           ALBUMIN HUMAN  Albumin, Albuminar-5, Albumin human, Albumin (...   \n",
       "36     ALBUMIN, AGGREGATED  Albumin, aggregated, MP 4006, Perflutren, huma...   \n",
       "39             ALDESLEUKIN  Aldesleukin, Human interleukin-2, Ilt-101, ILT...   \n",
       "41               ALEFACEPT  Alefacept, Amevive, BG9273, BG-9273, BG9712, B...   \n",
       "42             ALEMTUZUMAB  Alemtuzumab, Alemtuzumab (genetical recombinat...   \n",
       "49            ALGINIC ACID           Alginic acid, E-400, INS-400, INS NO.400   \n",
       "50             ALGLUCERASE                              Alglucerase, Ceredase   \n",
       "51      ALGLUCOSIDASE ALFA  Acid .alpha.-glucosidase, Alglucosidase alfa, ...   \n",
       "52    ALIPOGENE TIPARVOVEC                               Alipogene tiparvovec   \n",
       "53              ALIROCUMAB  Alirocumab, Praluent, REGN727, REGN-727, SAR23...   \n",
       "70  ALUMINUM CHLOROHYDRATE  Aluminium chlorohydrate, Aluminum chlorhydroxi...   \n",
       "83             AMINO ACIDS  Aminess, Amino acids, Amino acids nos, Aminosy...   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "1           Protein          4         No Data  No Data           No Data   \n",
       "3           Protein          4         No Data  No Data           No Data   \n",
       "4          Antibody          4         No Data  No Data           No Data   \n",
       "5   Oligonucleotide          0         No Data  No Data           No Data   \n",
       "22         Antibody          4         No Data  No Data           No Data   \n",
       "27         Antibody          0         No Data  No Data           No Data   \n",
       "28           Enzyme          4         No Data  No Data           No Data   \n",
       "29           Enzyme          4         No Data  No Data           No Data   \n",
       "30          Unknown          0         No Data  No Data           No Data   \n",
       "33          Protein          4         No Data  No Data           No Data   \n",
       "34          Protein          3         No Data  No Data           No Data   \n",
       "35          Protein          4         No Data  No Data           No Data   \n",
       "36          Protein          4         No Data  No Data           No Data   \n",
       "39          Protein          4         No Data  No Data           No Data   \n",
       "41          Protein          4         No Data  No Data           No Data   \n",
       "42         Antibody          4         No Data  No Data           No Data   \n",
       "49          Unknown          3         No Data  No Data           No Data   \n",
       "50           Enzyme          4         No Data  No Data           No Data   \n",
       "51           Enzyme          4         No Data  No Data           No Data   \n",
       "52             Gene          4         No Data  No Data           No Data   \n",
       "53         Antibody          4         No Data  No Data           No Data   \n",
       "70          Unknown          4         No Data  No Data           No Data   \n",
       "83          Unknown          4         No Data  No Data           No Data   \n",
       "98           Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "5   No Data  No Data       No Data  ...          NONE             0   \n",
       "22  No Data  No Data       No Data  ...           SEQ             0   \n",
       "27  No Data  No Data       No Data  ...           SEQ             0   \n",
       "28  No Data  No Data       No Data  ...          NONE             0   \n",
       "29  No Data  No Data       No Data  ...          NONE             0   \n",
       "30  No Data  No Data       No Data  ...          NONE             0   \n",
       "33  No Data  No Data       No Data  ...          NONE             0   \n",
       "34  No Data  No Data       No Data  ...          NONE             0   \n",
       "35  No Data  No Data       No Data  ...           SEQ             0   \n",
       "36  No Data  No Data       No Data  ...          NONE             0   \n",
       "39  No Data  No Data       No Data  ...           SEQ             0   \n",
       "41  No Data  No Data       No Data  ...           SEQ             0   \n",
       "42  No Data  No Data       No Data  ...           SEQ             0   \n",
       "49  No Data  No Data       No Data  ...          NONE             0   \n",
       "50  No Data  No Data       No Data  ...           SEQ             0   \n",
       "51  No Data  No Data       No Data  ...           SEQ             0   \n",
       "52  No Data  No Data       No Data  ...          NONE             0   \n",
       "53  No Data  No Data       No Data  ...           SEQ             0   \n",
       "70  No Data  No Data       No Data  ...          NONE             0   \n",
       "83  No Data  No Data       No Data  ...          NONE             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "1     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "5     No Data     No Data     No Data               No Data   \n",
       "22    No Data     No Data     No Data               No Data   \n",
       "27    No Data     No Data     No Data               No Data   \n",
       "28    No Data     No Data     No Data               No Data   \n",
       "29    No Data     No Data     No Data               No Data   \n",
       "30    No Data     No Data     No Data               No Data   \n",
       "33    No Data     No Data     No Data               No Data   \n",
       "34    No Data     No Data     No Data               No Data   \n",
       "35    No Data     No Data     No Data               No Data   \n",
       "36    No Data     No Data     No Data               No Data   \n",
       "39    No Data     No Data     No Data               No Data   \n",
       "41    No Data     No Data     No Data               No Data   \n",
       "42    No Data     No Data     No Data               No Data   \n",
       "49    No Data     No Data     No Data               No Data   \n",
       "50    No Data     No Data     No Data               No Data   \n",
       "51    No Data     No Data     No Data               No Data   \n",
       "52    No Data     No Data     No Data               No Data   \n",
       "53    No Data     No Data     No Data               No Data   \n",
       "70    No Data     No Data     No Data               No Data   \n",
       "83    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula   Smiles  \n",
       "1                        No Data          No Data          No Data  No Data  \n",
       "3                        No Data          No Data          No Data  No Data  \n",
       "4                        No Data          No Data          No Data  No Data  \n",
       "5                        No Data          No Data          No Data  No Data  \n",
       "22                       No Data          No Data          No Data  No Data  \n",
       "27                       No Data          No Data          No Data  No Data  \n",
       "28                       No Data          No Data          No Data  No Data  \n",
       "29                       No Data          No Data          No Data  No Data  \n",
       "30                       No Data          No Data          No Data  No Data  \n",
       "33                       No Data          No Data          No Data  No Data  \n",
       "34                       No Data          No Data          No Data  No Data  \n",
       "35                       No Data          No Data          No Data  No Data  \n",
       "36                       No Data          No Data          No Data  No Data  \n",
       "39                       No Data          No Data          No Data  No Data  \n",
       "41                       No Data          No Data          No Data  No Data  \n",
       "42                       No Data          No Data          No Data  No Data  \n",
       "49                       No Data          No Data          No Data  No Data  \n",
       "50                       No Data          No Data          No Data  No Data  \n",
       "51                       No Data          No Data          No Data  No Data  \n",
       "52                       No Data          No Data          No Data  No Data  \n",
       "53                       No Data          No Data          No Data  No Data  \n",
       "70                       No Data          No Data          No Data  No Data  \n",
       "83                       No Data          No Data          No Data  No Data  \n",
       "98                       No Data          No Data          No Data  No Data  \n",
       "\n",
       "[24 rows x 28 columns]"
      ]
     },
     "execution_count": 43,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.MolecularWeight.str.contains(\"No Data\")]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "id": "71f9f601",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             40\n",
       "Synonyms                         40\n",
       "Type                             40\n",
       "Max Phase                        40\n",
       "MolecularWeight                  40\n",
       "AlogP                            40\n",
       "PolarSurface Area                40\n",
       "HBA                              40\n",
       "HBD                              40\n",
       "RO5Violations                    40\n",
       "RotatableBonds                   40\n",
       "PassesRo3                        40\n",
       "QEDWeighted                      40\n",
       "CXAcidicpKa                      40\n",
       "CXBasicpKa                       40\n",
       "CXLogP                           40\n",
       "CXLogD                           40\n",
       "AromaticRings                    40\n",
       "StructureType                    40\n",
       "InorganicFlag                    40\n",
       "HeavyAtoms                       40\n",
       "HBALipinski                      40\n",
       "HBDLipinski                      40\n",
       "RO5ViolationsLipinski            40\n",
       "MolecularWeight(Monoisotopic)    40\n",
       "MolecularSpecies                 40\n",
       "MolecularFormula                 40\n",
       "Smiles                           40\n",
       "dtype: int64"
      ]
     },
     "execution_count": 45,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.AlogP.str.contains('No Data')].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "id": "d264af5f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['Name', 'Synonyms', 'Type', 'Max Phase', 'MolecularWeight', 'AlogP', 'PolarSurface Area', 'HBA', 'HBD', 'RO5Violations', 'RotatableBonds', 'PassesRo3', 'QEDWeighted', 'CXAcidicpKa', 'CXBasicpKa', 'CXLogP', 'CXLogD', 'AromaticRings', 'StructureType', 'InorganicFlag', 'HeavyAtoms', 'HBALipinski', 'HBDLipinski', 'RO5ViolationsLipinski', 'MolecularWeight(Monoisotopic)', 'MolecularSpecies', 'MolecularFormula', 'Smiles']\n"
     ]
    }
   ],
   "source": [
    "print(list(chem.columns))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "id": "27d42698",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             40\n",
       "Synonyms                         40\n",
       "Type                             40\n",
       "Max Phase                        40\n",
       "MolecularWeight                  40\n",
       "AlogP                            40\n",
       "PolarSurface Area                40\n",
       "HBA                              40\n",
       "HBD                              40\n",
       "RO5Violations                    40\n",
       "RotatableBonds                   40\n",
       "PassesRo3                        40\n",
       "QEDWeighted                      40\n",
       "CXAcidicpKa                      40\n",
       "CXBasicpKa                       40\n",
       "CXLogP                           40\n",
       "CXLogD                           40\n",
       "AromaticRings                    40\n",
       "StructureType                    40\n",
       "InorganicFlag                    40\n",
       "HeavyAtoms                       40\n",
       "HBALipinski                      40\n",
       "HBDLipinski                      40\n",
       "RO5ViolationsLipinski            40\n",
       "MolecularWeight(Monoisotopic)    40\n",
       "MolecularSpecies                 40\n",
       "MolecularFormula                 40\n",
       "Smiles                           40\n",
       "dtype: int64"
      ]
     },
     "execution_count": 47,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.HBD.str.contains('No Data')].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "id": "4f7ae4c9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>ACRIFLAVINE HYDROCHLORIDE</td>\n",
       "      <td>Acriflavine hydrochloride, Acriflavinium chloride</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>578.38</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>433.2135</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C27H28Cl4N6</td>\n",
       "      <td>C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.Cl.Cl.Nc1ccc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>ADALIMUMAB</td>\n",
       "      <td>Adalimumab, Adalimumab beta, Adalimumab (genet...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>AFAMELANOTIDE</td>\n",
       "      <td>Afamelanotide, CUV1647, CUV-1647, Scenesse</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1646.87</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1645.8365</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C78H111N21O19</td>\n",
       "      <td>CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>AFELIMOMAB</td>\n",
       "      <td>Afelimomab, LU-54107, MAK-195F, Segard</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>AGALSIDASE ALFA</td>\n",
       "      <td>Agalsidase alfa, Agalsidase alfa (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>AGALSIDASE BETA</td>\n",
       "      <td>Agalsidase beta, Agalsidase beta (genetical re...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>AIR, MEDICAL</td>\n",
       "      <td>Air, compressed, Air, medical, Medical air</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>ALBIGLUTIDE</td>\n",
       "      <td>Albiglutide, Albiglutide (genetical recombinat...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>ALBINTERFERON ALFA-2B</td>\n",
       "      <td>Albinterferon alfa-2b, Albuferon</td>\n",
       "      <td>Protein</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>ALBUMIN HUMAN</td>\n",
       "      <td>Albumin, Albuminar-5, Albumin human, Albumin (...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>ALBUMIN, AGGREGATED</td>\n",
       "      <td>Albumin, aggregated, MP 4006, Perflutren, huma...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>ALDESLEUKIN</td>\n",
       "      <td>Aldesleukin, Human interleukin-2, Ilt-101, ILT...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>ALEFACEPT</td>\n",
       "      <td>Alefacept, Amevive, BG9273, BG-9273, BG9712, B...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>ALEMTUZUMAB</td>\n",
       "      <td>Alemtuzumab, Alemtuzumab (genetical recombinat...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>ALGELDRATE</td>\n",
       "      <td>Algeldrate, W 4600</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>96.02</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>77.9898</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H5AlO4</td>\n",
       "      <td>O.O[Al](O)O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>ALGINIC ACID</td>\n",
       "      <td>Alginic acid, E-400, INS-400, INS NO.400</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>ALGLUCERASE</td>\n",
       "      <td>Alglucerase, Ceredase</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>ALGLUCOSIDASE ALFA</td>\n",
       "      <td>Acid .alpha.-glucosidase, Alglucosidase alfa, ...</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>ALIPOGENE TIPARVOVEC</td>\n",
       "      <td>Alipogene tiparvovec</td>\n",
       "      <td>Gene</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>ALIROCUMAB</td>\n",
       "      <td>Alirocumab, Praluent, REGN727, REGN-727, SAR23...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>ALMAGATE</td>\n",
       "      <td>Almagate, LAS 3876</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>314.98</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>77.9898</td>\n",
       "      <td>No Data</td>\n",
       "      <td>CH11AlMg3O12</td>\n",
       "      <td>O.O.O=C([O-])[O-].O[Al](O)O.[Mg+2].[Mg+2].[Mg+...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>ALMASILATE</td>\n",
       "      <td>Almasilate, Malinal</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>400.62</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>77.9773</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H2Al2MgO13Si4</td>\n",
       "      <td>O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>ALOGLUTAMOL</td>\n",
       "      <td>Aloglutamol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>377.28</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>256.0375</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H24AlNO12</td>\n",
       "      <td>NC(CO)(CO)CO.O=C(O[Al](O)O)[C@H](O)[C@@H](O)[C...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>ALSACTIDE</td>\n",
       "      <td>Alisactide, Alsactide</td>\n",
       "      <td>Protein</td>\n",
       "      <td>0</td>\n",
       "      <td>2119.58</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>2118.1673</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C99H155N29O21S</td>\n",
       "      <td>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>ALUMINIUM ACETOTARTRATE</td>\n",
       "      <td>Aluminium acetotartrate</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>234.1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>233.9956</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C6H7AlO8</td>\n",
       "      <td>CC(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Al+3]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>ALUMINIUM NICOTINATE</td>\n",
       "      <td>Aluminium nicotinate</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>393.29</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>393.0541</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C18H12AlN3O6</td>\n",
       "      <td>O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>ALUMINIUM OXIDE</td>\n",
       "      <td>Aluminium oxide, Alum ox, Brasivol 1, Brasivol...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>101.96</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>101.9478</td>\n",
       "      <td>No Data</td>\n",
       "      <td>Al2O3</td>\n",
       "      <td>O=[Al]O[Al]=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>ALUMINUM CHLORIDE</td>\n",
       "      <td>Aluminium chloride, Aluminum chloride, Anhydro...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>241.43</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>131.8881</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H12AlCl3O6</td>\n",
       "      <td>Cl[Al](Cl)Cl.O.O.O.O.O.O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>ALUMINUM CHLOROHYDRATE</td>\n",
       "      <td>Aluminium chlorohydrate, Aluminum chlorhydroxi...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>ALUMINUM HYDROXIDE</td>\n",
       "      <td>Alu-cap, Aludrox, Aluminium hydroxide, Alumini...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>78</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>77.9898</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H3AlO3</td>\n",
       "      <td>[Al+3].[OH-].[OH-].[OH-]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>ALUMINUM PHOSPHATE</td>\n",
       "      <td>Aluminium phosphate, Aluminium phosphate gel, ...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>2</td>\n",
       "      <td>121.95</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>1</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>121.935</td>\n",
       "      <td>No Data</td>\n",
       "      <td>AlO4P</td>\n",
       "      <td>O=P([O-])([O-])[O-].[Al+3]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>AMINO ACIDS</td>\n",
       "      <td>Aminess, Amino acids, Amino acids nos, Aminosy...</td>\n",
       "      <td>Unknown</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>40 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                         Name  \\\n",
       "1               ABALOPARATIDE   \n",
       "2                    ABARELIX   \n",
       "3                   ABATACEPT   \n",
       "4                   ABCIXIMAB   \n",
       "5                    ABETIMUS   \n",
       "21  ACRIFLAVINE HYDROCHLORIDE   \n",
       "22                 ADALIMUMAB   \n",
       "26              AFAMELANOTIDE   \n",
       "27                 AFELIMOMAB   \n",
       "28            AGALSIDASE ALFA   \n",
       "29            AGALSIDASE BETA   \n",
       "30               AIR, MEDICAL   \n",
       "33                ALBIGLUTIDE   \n",
       "34      ALBINTERFERON ALFA-2B   \n",
       "35              ALBUMIN HUMAN   \n",
       "36        ALBUMIN, AGGREGATED   \n",
       "39                ALDESLEUKIN   \n",
       "41                  ALEFACEPT   \n",
       "42                ALEMTUZUMAB   \n",
       "48                 ALGELDRATE   \n",
       "49               ALGINIC ACID   \n",
       "50                ALGLUCERASE   \n",
       "51         ALGLUCOSIDASE ALFA   \n",
       "52       ALIPOGENE TIPARVOVEC   \n",
       "53                 ALIROCUMAB   \n",
       "56                   ALMAGATE   \n",
       "57                 ALMASILATE   \n",
       "60                ALOGLUTAMOL   \n",
       "63                  ALSACTIDE   \n",
       "65    ALUMINIUM ACETOTARTRATE   \n",
       "67       ALUMINIUM NICOTINATE   \n",
       "68            ALUMINIUM OXIDE   \n",
       "69          ALUMINUM CHLORIDE   \n",
       "70     ALUMINUM CHLOROHYDRATE   \n",
       "72         ALUMINUM HYDROXIDE   \n",
       "73         ALUMINUM PHOSPHATE   \n",
       "83                AMINO ACIDS   \n",
       "95          AMMONIUM CHLORIDE   \n",
       "97               AMYL NITRITE   \n",
       "98     AMYLASE (PANCRELIPASE)   \n",
       "\n",
       "                                             Synonyms             Type  \\\n",
       "1     Abaloparatide, BA058, BA-058, BIM-44058, Tymlos          Protein   \n",
       "2   Abarelix, Plenaxis, PPI-149, R382, R-382, R382...          Protein   \n",
       "3   Abatacept, Abatacept (genetical recombination)...          Protein   \n",
       "4   Abciximab, Abciximab (genetical recombination)...         Antibody   \n",
       "5                                            Abetimus  Oligonucleotide   \n",
       "21  Acriflavine hydrochloride, Acriflavinium chloride   Small molecule   \n",
       "22  Adalimumab, Adalimumab beta, Adalimumab (genet...         Antibody   \n",
       "26         Afamelanotide, CUV1647, CUV-1647, Scenesse          Protein   \n",
       "27             Afelimomab, LU-54107, MAK-195F, Segard         Antibody   \n",
       "28  Agalsidase alfa, Agalsidase alfa (genetical re...           Enzyme   \n",
       "29  Agalsidase beta, Agalsidase beta (genetical re...           Enzyme   \n",
       "30         Air, compressed, Air, medical, Medical air          Unknown   \n",
       "33  Albiglutide, Albiglutide (genetical recombinat...          Protein   \n",
       "34                   Albinterferon alfa-2b, Albuferon          Protein   \n",
       "35  Albumin, Albuminar-5, Albumin human, Albumin (...          Protein   \n",
       "36  Albumin, aggregated, MP 4006, Perflutren, huma...          Protein   \n",
       "39  Aldesleukin, Human interleukin-2, Ilt-101, ILT...          Protein   \n",
       "41  Alefacept, Amevive, BG9273, BG-9273, BG9712, B...          Protein   \n",
       "42  Alemtuzumab, Alemtuzumab (genetical recombinat...         Antibody   \n",
       "48                                 Algeldrate, W 4600   Small molecule   \n",
       "49           Alginic acid, E-400, INS-400, INS NO.400          Unknown   \n",
       "50                              Alglucerase, Ceredase           Enzyme   \n",
       "51  Acid .alpha.-glucosidase, Alglucosidase alfa, ...           Enzyme   \n",
       "52                               Alipogene tiparvovec             Gene   \n",
       "53  Alirocumab, Praluent, REGN727, REGN-727, SAR23...         Antibody   \n",
       "56                                 Almagate, LAS 3876   Small molecule   \n",
       "57                                Almasilate, Malinal   Small molecule   \n",
       "60                                        Aloglutamol   Small molecule   \n",
       "63                              Alisactide, Alsactide          Protein   \n",
       "65                            Aluminium acetotartrate   Small molecule   \n",
       "67                               Aluminium nicotinate   Small molecule   \n",
       "68  Aluminium oxide, Alum ox, Brasivol 1, Brasivol...   Small molecule   \n",
       "69  Aluminium chloride, Aluminum chloride, Anhydro...   Small molecule   \n",
       "70  Aluminium chlorohydrate, Aluminum chlorhydroxi...          Unknown   \n",
       "72  Alu-cap, Aludrox, Aluminium hydroxide, Alumini...   Small molecule   \n",
       "73  Aluminium phosphate, Aluminium phosphate gel, ...   Small molecule   \n",
       "83  Aminess, Amino acids, Amino acids nos, Aminosy...          Unknown   \n",
       "95  Ammonium chloride, Chlorammonic, E510, FEMA NO...   Small molecule   \n",
       "97                                       Amyl nitrite   Small molecule   \n",
       "98             Amylase, Amylase (pancrelipase), E1100           Enzyme   \n",
       "\n",
       "    Max Phase MolecularWeight    AlogP PolarSurface Area      HBA      HBD  \\\n",
       "1           4         No Data  No Data           No Data  No Data  No Data   \n",
       "2           4         1416.09  No Data           No Data  No Data  No Data   \n",
       "3           4         No Data  No Data           No Data  No Data  No Data   \n",
       "4           4         No Data  No Data           No Data  No Data  No Data   \n",
       "5           0         No Data  No Data           No Data  No Data  No Data   \n",
       "21          0          578.38  No Data           No Data  No Data  No Data   \n",
       "22          4         No Data  No Data           No Data  No Data  No Data   \n",
       "26          4         1646.87  No Data           No Data  No Data  No Data   \n",
       "27          0         No Data  No Data           No Data  No Data  No Data   \n",
       "28          4         No Data  No Data           No Data  No Data  No Data   \n",
       "29          4         No Data  No Data           No Data  No Data  No Data   \n",
       "30          0         No Data  No Data           No Data  No Data  No Data   \n",
       "33          4         No Data  No Data           No Data  No Data  No Data   \n",
       "34          3         No Data  No Data           No Data  No Data  No Data   \n",
       "35          4         No Data  No Data           No Data  No Data  No Data   \n",
       "36          4         No Data  No Data           No Data  No Data  No Data   \n",
       "39          4         No Data  No Data           No Data  No Data  No Data   \n",
       "41          4         No Data  No Data           No Data  No Data  No Data   \n",
       "42          4         No Data  No Data           No Data  No Data  No Data   \n",
       "48          0           96.02  No Data           No Data  No Data  No Data   \n",
       "49          3         No Data  No Data           No Data  No Data  No Data   \n",
       "50          4         No Data  No Data           No Data  No Data  No Data   \n",
       "51          4         No Data  No Data           No Data  No Data  No Data   \n",
       "52          4         No Data  No Data           No Data  No Data  No Data   \n",
       "53          4         No Data  No Data           No Data  No Data  No Data   \n",
       "56          0          314.98  No Data           No Data  No Data  No Data   \n",
       "57          4          400.62  No Data           No Data  No Data  No Data   \n",
       "60          0          377.28  No Data           No Data  No Data  No Data   \n",
       "63          0         2119.58  No Data           No Data  No Data  No Data   \n",
       "65          0           234.1  No Data           No Data  No Data  No Data   \n",
       "67          0          393.29  No Data           No Data  No Data  No Data   \n",
       "68          4          101.96  No Data           No Data  No Data  No Data   \n",
       "69          4          241.43  No Data           No Data  No Data  No Data   \n",
       "70          4         No Data  No Data           No Data  No Data  No Data   \n",
       "72          4              78  No Data           No Data  No Data  No Data   \n",
       "73          2          121.95  No Data           No Data  No Data  No Data   \n",
       "83          4         No Data  No Data           No Data  No Data  No Data   \n",
       "95          4           53.49  No Data           No Data  No Data  No Data   \n",
       "97          4           234.3  No Data           No Data  No Data  No Data   \n",
       "98          4         No Data  No Data           No Data  No Data  No Data   \n",
       "\n",
       "   RO5Violations  ... StructureType InorganicFlag HeavyAtoms HBALipinski  \\\n",
       "1        No Data  ...           SEQ             0    No Data     No Data   \n",
       "2        No Data  ...          BOTH             0    No Data     No Data   \n",
       "3        No Data  ...           SEQ             0    No Data     No Data   \n",
       "4        No Data  ...           SEQ             0    No Data     No Data   \n",
       "5        No Data  ...          NONE             0    No Data     No Data   \n",
       "21       No Data  ...           MOL             0    No Data     No Data   \n",
       "22       No Data  ...           SEQ             0    No Data     No Data   \n",
       "26       No Data  ...          BOTH             0    No Data     No Data   \n",
       "27       No Data  ...           SEQ             0    No Data     No Data   \n",
       "28       No Data  ...          NONE             0    No Data     No Data   \n",
       "29       No Data  ...          NONE             0    No Data     No Data   \n",
       "30       No Data  ...          NONE             0    No Data     No Data   \n",
       "33       No Data  ...          NONE             0    No Data     No Data   \n",
       "34       No Data  ...          NONE             0    No Data     No Data   \n",
       "35       No Data  ...           SEQ             0    No Data     No Data   \n",
       "36       No Data  ...          NONE             0    No Data     No Data   \n",
       "39       No Data  ...           SEQ             0    No Data     No Data   \n",
       "41       No Data  ...           SEQ             0    No Data     No Data   \n",
       "42       No Data  ...           SEQ             0    No Data     No Data   \n",
       "48       No Data  ...           MOL             1    No Data     No Data   \n",
       "49       No Data  ...          NONE             0    No Data     No Data   \n",
       "50       No Data  ...           SEQ             0    No Data     No Data   \n",
       "51       No Data  ...           SEQ             0    No Data     No Data   \n",
       "52       No Data  ...          NONE             0    No Data     No Data   \n",
       "53       No Data  ...           SEQ             0    No Data     No Data   \n",
       "56       No Data  ...           MOL             1    No Data     No Data   \n",
       "57       No Data  ...           MOL             1    No Data     No Data   \n",
       "60       No Data  ...           MOL             0    No Data     No Data   \n",
       "63       No Data  ...           MOL             0    No Data     No Data   \n",
       "65       No Data  ...           MOL             0    No Data     No Data   \n",
       "67       No Data  ...           MOL             0    No Data     No Data   \n",
       "68       No Data  ...           MOL             1    No Data     No Data   \n",
       "69       No Data  ...           MOL             1    No Data     No Data   \n",
       "70       No Data  ...          NONE             0    No Data     No Data   \n",
       "72       No Data  ...           MOL             1    No Data     No Data   \n",
       "73       No Data  ...           MOL             1    No Data     No Data   \n",
       "83       No Data  ...          NONE             0    No Data     No Data   \n",
       "95       No Data  ...           MOL             0    No Data     No Data   \n",
       "97       No Data  ...           MOL             0    No Data     No Data   \n",
       "98       No Data  ...           SEQ             0    No Data     No Data   \n",
       "\n",
       "   HBDLipinski RO5ViolationsLipinski MolecularWeight(Monoisotopic)  \\\n",
       "1      No Data               No Data                       No Data   \n",
       "2      No Data               No Data                     1414.6841   \n",
       "3      No Data               No Data                       No Data   \n",
       "4      No Data               No Data                       No Data   \n",
       "5      No Data               No Data                       No Data   \n",
       "21     No Data               No Data                      433.2135   \n",
       "22     No Data               No Data                       No Data   \n",
       "26     No Data               No Data                     1645.8365   \n",
       "27     No Data               No Data                       No Data   \n",
       "28     No Data               No Data                       No Data   \n",
       "29     No Data               No Data                       No Data   \n",
       "30     No Data               No Data                       No Data   \n",
       "33     No Data               No Data                       No Data   \n",
       "34     No Data               No Data                       No Data   \n",
       "35     No Data               No Data                       No Data   \n",
       "36     No Data               No Data                       No Data   \n",
       "39     No Data               No Data                       No Data   \n",
       "41     No Data               No Data                       No Data   \n",
       "42     No Data               No Data                       No Data   \n",
       "48     No Data               No Data                       77.9898   \n",
       "49     No Data               No Data                       No Data   \n",
       "50     No Data               No Data                       No Data   \n",
       "51     No Data               No Data                       No Data   \n",
       "52     No Data               No Data                       No Data   \n",
       "53     No Data               No Data                       No Data   \n",
       "56     No Data               No Data                       77.9898   \n",
       "57     No Data               No Data                       77.9773   \n",
       "60     No Data               No Data                      256.0375   \n",
       "63     No Data               No Data                     2118.1673   \n",
       "65     No Data               No Data                      233.9956   \n",
       "67     No Data               No Data                      393.0541   \n",
       "68     No Data               No Data                      101.9478   \n",
       "69     No Data               No Data                      131.8881   \n",
       "70     No Data               No Data                       No Data   \n",
       "72     No Data               No Data                       77.9898   \n",
       "73     No Data               No Data                       121.935   \n",
       "83     No Data               No Data                       No Data   \n",
       "95     No Data               No Data                       53.0032   \n",
       "97     No Data               No Data                       234.158   \n",
       "98     No Data               No Data                       No Data   \n",
       "\n",
       "   MolecularSpecies MolecularFormula  \\\n",
       "1           No Data          No Data   \n",
       "2           No Data   C72H95ClN14O14   \n",
       "3           No Data          No Data   \n",
       "4           No Data          No Data   \n",
       "5           No Data          No Data   \n",
       "21          No Data      C27H28Cl4N6   \n",
       "22          No Data          No Data   \n",
       "26          No Data    C78H111N21O19   \n",
       "27          No Data          No Data   \n",
       "28          No Data          No Data   \n",
       "29          No Data          No Data   \n",
       "30          No Data          No Data   \n",
       "33          No Data          No Data   \n",
       "34          No Data          No Data   \n",
       "35          No Data          No Data   \n",
       "36          No Data          No Data   \n",
       "39          No Data          No Data   \n",
       "41          No Data          No Data   \n",
       "42          No Data          No Data   \n",
       "48          No Data           H5AlO4   \n",
       "49          No Data          No Data   \n",
       "50          No Data          No Data   \n",
       "51          No Data          No Data   \n",
       "52          No Data          No Data   \n",
       "53          No Data          No Data   \n",
       "56          No Data     CH11AlMg3O12   \n",
       "57          No Data    H2Al2MgO13Si4   \n",
       "60          No Data     C10H24AlNO12   \n",
       "63          No Data   C99H155N29O21S   \n",
       "65          No Data         C6H7AlO8   \n",
       "67          No Data     C18H12AlN3O6   \n",
       "68          No Data            Al2O3   \n",
       "69          No Data       H12AlCl3O6   \n",
       "70          No Data          No Data   \n",
       "72          No Data           H3AlO3   \n",
       "73          No Data            AlO4P   \n",
       "83          No Data          No Data   \n",
       "95          No Data            H4ClN   \n",
       "97          No Data       C10H22N2O4   \n",
       "98          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "5                                             No Data  \n",
       "21  C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.Cl.Cl.Nc1ccc...  \n",
       "22                                            No Data  \n",
       "26  CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)...  \n",
       "27                                            No Data  \n",
       "28                                            No Data  \n",
       "29                                            No Data  \n",
       "30                                            No Data  \n",
       "33                                            No Data  \n",
       "34                                            No Data  \n",
       "35                                            No Data  \n",
       "36                                            No Data  \n",
       "39                                            No Data  \n",
       "41                                            No Data  \n",
       "42                                            No Data  \n",
       "48                                        O.O[Al](O)O  \n",
       "49                                            No Data  \n",
       "50                                            No Data  \n",
       "51                                            No Data  \n",
       "52                                            No Data  \n",
       "53                                            No Data  \n",
       "56  O.O.O=C([O-])[O-].O[Al](O)O.[Mg+2].[Mg+2].[Mg+...  \n",
       "57  O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-...  \n",
       "60  NC(CO)(CO)CO.O=C(O[Al](O)O)[C@H](O)[C@@H](O)[C...  \n",
       "63  CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)...  \n",
       "65       CC(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Al+3]  \n",
       "67  O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c...  \n",
       "68                                      O=[Al]O[Al]=O  \n",
       "69                           Cl[Al](Cl)Cl.O.O.O.O.O.O  \n",
       "70                                            No Data  \n",
       "72                           [Al+3].[OH-].[OH-].[OH-]  \n",
       "73                         O=P([O-])([O-])[O-].[Al+3]  \n",
       "83                                            No Data  \n",
       "95                                               Cl.N  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[40 rows x 28 columns]"
      ]
     },
     "execution_count": 49,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.RotatableBonds.str.contains('No Data')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "id": "f0630cc5",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['Name', 'Synonyms', 'Type', 'Max Phase', 'MolecularWeight', 'AlogP', 'PolarSurface Area', 'HBA', 'HBD', 'RO5Violations', 'RotatableBonds', 'PassesRo3', 'QEDWeighted', 'CXAcidicpKa', 'CXBasicpKa', 'CXLogP', 'CXLogD', 'AromaticRings', 'StructureType', 'InorganicFlag', 'HeavyAtoms', 'HBALipinski', 'HBDLipinski', 'RO5ViolationsLipinski', 'MolecularWeight(Monoisotopic)', 'MolecularSpecies', 'MolecularFormula', 'Smiles']\n"
     ]
    }
   ],
   "source": [
    "print(list(chem.columns))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "id": "6d5be8ef",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             40\n",
       "Synonyms                         40\n",
       "Type                             40\n",
       "Max Phase                        40\n",
       "MolecularWeight                  40\n",
       "AlogP                            40\n",
       "PolarSurface Area                40\n",
       "HBA                              40\n",
       "HBD                              40\n",
       "RO5Violations                    40\n",
       "RotatableBonds                   40\n",
       "PassesRo3                        40\n",
       "QEDWeighted                      40\n",
       "CXAcidicpKa                      40\n",
       "CXBasicpKa                       40\n",
       "CXLogP                           40\n",
       "CXLogD                           40\n",
       "AromaticRings                    40\n",
       "StructureType                    40\n",
       "InorganicFlag                    40\n",
       "HeavyAtoms                       40\n",
       "HBALipinski                      40\n",
       "HBDLipinski                      40\n",
       "RO5ViolationsLipinski            40\n",
       "MolecularWeight(Monoisotopic)    40\n",
       "MolecularSpecies                 40\n",
       "MolecularFormula                 40\n",
       "Smiles                           40\n",
       "dtype: int64"
      ]
     },
     "execution_count": 51,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.QEDWeighted.str.contains('No Data')].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "id": "c23306b3",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             59\n",
       "Synonyms                         59\n",
       "Type                             59\n",
       "Max Phase                        59\n",
       "MolecularWeight                  59\n",
       "AlogP                            59\n",
       "PolarSurface Area                59\n",
       "HBA                              59\n",
       "HBD                              59\n",
       "RO5Violations                    59\n",
       "RotatableBonds                   59\n",
       "PassesRo3                        59\n",
       "QEDWeighted                      59\n",
       "CXAcidicpKa                      59\n",
       "CXBasicpKa                       59\n",
       "CXLogP                           59\n",
       "CXLogD                           59\n",
       "AromaticRings                    59\n",
       "StructureType                    59\n",
       "InorganicFlag                    59\n",
       "HeavyAtoms                       59\n",
       "HBALipinski                      59\n",
       "HBDLipinski                      59\n",
       "RO5ViolationsLipinski            59\n",
       "MolecularWeight(Monoisotopic)    59\n",
       "MolecularSpecies                 59\n",
       "MolecularFormula                 59\n",
       "Smiles                           59\n",
       "dtype: int64"
      ]
     },
     "execution_count": 52,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.CXBasicpKa.str.contains(\"No Data\")].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "id": "4a32449a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             40\n",
       "Synonyms                         40\n",
       "Type                             40\n",
       "Max Phase                        40\n",
       "MolecularWeight                  40\n",
       "AlogP                            40\n",
       "PolarSurface Area                40\n",
       "HBA                              40\n",
       "HBD                              40\n",
       "RO5Violations                    40\n",
       "RotatableBonds                   40\n",
       "PassesRo3                        40\n",
       "QEDWeighted                      40\n",
       "CXAcidicpKa                      40\n",
       "CXBasicpKa                       40\n",
       "CXLogP                           40\n",
       "CXLogD                           40\n",
       "AromaticRings                    40\n",
       "StructureType                    40\n",
       "InorganicFlag                    40\n",
       "HeavyAtoms                       40\n",
       "HBALipinski                      40\n",
       "HBDLipinski                      40\n",
       "RO5ViolationsLipinski            40\n",
       "MolecularWeight(Monoisotopic)    40\n",
       "MolecularSpecies                 40\n",
       "MolecularFormula                 40\n",
       "Smiles                           40\n",
       "dtype: int64"
      ]
     },
     "execution_count": 53,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.CXLogP.str.contains(\"No Data\")].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "id": "1fb42fb2",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['Name',\n",
       " 'Synonyms',\n",
       " 'Type',\n",
       " 'Max Phase',\n",
       " 'MolecularWeight',\n",
       " 'AlogP',\n",
       " 'PolarSurface Area',\n",
       " 'HBA',\n",
       " 'HBD',\n",
       " 'RO5Violations',\n",
       " 'RotatableBonds',\n",
       " 'PassesRo3',\n",
       " 'QEDWeighted',\n",
       " 'CXAcidicpKa',\n",
       " 'CXBasicpKa',\n",
       " 'CXLogP',\n",
       " 'CXLogD',\n",
       " 'AromaticRings',\n",
       " 'StructureType',\n",
       " 'InorganicFlag',\n",
       " 'HeavyAtoms',\n",
       " 'HBALipinski',\n",
       " 'HBDLipinski',\n",
       " 'RO5ViolationsLipinski',\n",
       " 'MolecularWeight(Monoisotopic)',\n",
       " 'MolecularSpecies',\n",
       " 'MolecularFormula',\n",
       " 'Smiles']"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(chem.columns)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "id": "6d5b8942",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             99\n",
       "Synonyms                         99\n",
       "Type                             99\n",
       "Max Phase                        99\n",
       "MolecularWeight                  99\n",
       "AlogP                            99\n",
       "PolarSurface Area                99\n",
       "HBA                              99\n",
       "HBD                              99\n",
       "RO5Violations                    99\n",
       "RotatableBonds                   99\n",
       "PassesRo3                        99\n",
       "QEDWeighted                      99\n",
       "CXAcidicpKa                      99\n",
       "CXBasicpKa                       99\n",
       "CXLogP                           99\n",
       "CXLogD                           99\n",
       "AromaticRings                    99\n",
       "StructureType                    99\n",
       "InorganicFlag                    99\n",
       "HeavyAtoms                       99\n",
       "HBALipinski                      99\n",
       "HBDLipinski                      99\n",
       "RO5ViolationsLipinski            99\n",
       "MolecularWeight(Monoisotopic)    99\n",
       "MolecularSpecies                 99\n",
       "MolecularFormula                 99\n",
       "Smiles                           99\n",
       "dtype: int64"
      ]
     },
     "execution_count": 55,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.Name.str.contains(\".\")].count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "id": "fc8afdb4",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Int64Index([ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16,\n",
       "            17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33,\n",
       "            34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50,\n",
       "            51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67,\n",
       "            68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84,\n",
       "            85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98],\n",
       "           dtype='int64')"
      ]
     },
     "execution_count": 56,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[~chem.Name.str.contains(r\"No Data\")].index"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "id": "9d9440ae",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                                                                    ADALIMUMAB\n",
       "Synonyms                         Adalimumab, Adalimumab beta, Adalimumab (genet...\n",
       "Type                                                                      Antibody\n",
       "Max Phase                                                                        4\n",
       "MolecularWeight                                                            No Data\n",
       "AlogP                                                                      No Data\n",
       "PolarSurface Area                                                          No Data\n",
       "HBA                                                                        No Data\n",
       "HBD                                                                        No Data\n",
       "RO5Violations                                                              No Data\n",
       "RotatableBonds                                                             No Data\n",
       "PassesRo3                                                                  No Data\n",
       "QEDWeighted                                                                No Data\n",
       "CXAcidicpKa                                                                No Data\n",
       "CXBasicpKa                                                                 No Data\n",
       "CXLogP                                                                     No Data\n",
       "CXLogD                                                                     No Data\n",
       "AromaticRings                                                              No Data\n",
       "StructureType                                                                  SEQ\n",
       "InorganicFlag                                                                    0\n",
       "HeavyAtoms                                                                 No Data\n",
       "HBALipinski                                                                No Data\n",
       "HBDLipinski                                                                No Data\n",
       "RO5ViolationsLipinski                                                      No Data\n",
       "MolecularWeight(Monoisotopic)                                              No Data\n",
       "MolecularSpecies                                                           No Data\n",
       "MolecularFormula                                                           No Data\n",
       "Smiles                                                                     No Data\n",
       "Name: 22, dtype: object"
      ]
     },
     "execution_count": 57,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.iloc[22]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "id": "260e1380",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                                                                    ADALIMUMAB\n",
       "Synonyms                         Adalimumab, Adalimumab beta, Adalimumab (genet...\n",
       "Type                                                                      Antibody\n",
       "Max Phase                                                                        4\n",
       "MolecularWeight                                                            No Data\n",
       "AlogP                                                                      No Data\n",
       "PolarSurface Area                                                          No Data\n",
       "HBA                                                                        No Data\n",
       "HBD                                                                        No Data\n",
       "RO5Violations                                                              No Data\n",
       "RotatableBonds                                                             No Data\n",
       "PassesRo3                                                                  No Data\n",
       "QEDWeighted                                                                No Data\n",
       "CXAcidicpKa                                                                No Data\n",
       "CXBasicpKa                                                                 No Data\n",
       "CXLogP                                                                     No Data\n",
       "CXLogD                                                                     No Data\n",
       "AromaticRings                                                              No Data\n",
       "StructureType                                                                  SEQ\n",
       "InorganicFlag                                                                    0\n",
       "HeavyAtoms                                                                 No Data\n",
       "HBALipinski                                                                No Data\n",
       "HBDLipinski                                                                No Data\n",
       "RO5ViolationsLipinski                                                      No Data\n",
       "MolecularWeight(Monoisotopic)                                              No Data\n",
       "MolecularSpecies                                                           No Data\n",
       "MolecularFormula                                                           No Data\n",
       "Smiles                                                                     No Data\n",
       "Name: 22, dtype: object"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.iloc[22]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "id": "d9d2d3e9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['Small molecule',\n",
       " 'Protein',\n",
       " 'Protein',\n",
       " 'Protein',\n",
       " 'Antibody',\n",
       " 'Oligonucleotide',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Oligosaccharide',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Antibody',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Protein',\n",
       " 'Antibody',\n",
       " 'Enzyme',\n",
       " 'Enzyme',\n",
       " 'Unknown',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Protein',\n",
       " 'Protein',\n",
       " 'Protein',\n",
       " 'Protein',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Protein',\n",
       " 'Small molecule',\n",
       " 'Protein',\n",
       " 'Antibody',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Unknown',\n",
       " 'Enzyme',\n",
       " 'Enzyme',\n",
       " 'Gene',\n",
       " 'Antibody',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Protein',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Unknown',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Unknown',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Small molecule',\n",
       " 'Enzyme']"
      ]
     },
     "execution_count": 59,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(chem.Type)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "id": "e7159ad4",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0        1.46\n",
       "1     No Data\n",
       "2     No Data\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94       2.27\n",
       "95    No Data\n",
       "96       4.66\n",
       "97    No Data\n",
       "98    No Data\n",
       "Name: AlogP, Length: 99, dtype: object"
      ]
     },
     "execution_count": 60,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.AlogP"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "id": "6b8a54e9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Index(['Name', 'Synonyms', 'Type', 'Max Phase', 'MolecularWeight', 'AlogP',\n",
       "       'PolarSurface Area', 'HBA', 'HBD', 'RO5Violations', 'RotatableBonds',\n",
       "       'PassesRo3', 'QEDWeighted', 'CXAcidicpKa', 'CXBasicpKa', 'CXLogP',\n",
       "       'CXLogD', 'AromaticRings', 'StructureType', 'InorganicFlag',\n",
       "       'HeavyAtoms', 'HBALipinski', 'HBDLipinski', 'RO5ViolationsLipinski',\n",
       "       'MolecularWeight(Monoisotopic)', 'MolecularSpecies', 'MolecularFormula',\n",
       "       'Smiles'],\n",
       "      dtype='object')"
      ]
     },
     "execution_count": 61,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.columns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 62,
   "id": "9c8a083f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0           2\n",
       "1     No Data\n",
       "2     No Data\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94          7\n",
       "95    No Data\n",
       "96          2\n",
       "97    No Data\n",
       "98    No Data\n",
       "Name: HBALipinski, Length: 99, dtype: object"
      ]
     },
     "execution_count": 62,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.HBALipinski"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "id": "76a2174f",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem1=chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "id": "c82ef70f",
   "metadata": {},
   "outputs": [],
   "source": [
    "import re"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "id": "b1277295",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['AlogP', 'AromaticRings']"
      ]
     },
     "execution_count": 65,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(filter((lambda x: re.match(r'A',x)),chem))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "id": "bed5436c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['AlogP', 'AromaticRings']"
      ]
     },
     "execution_count": 67,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(filter((lambda x: re.match(r'(A|v|r)', x)),chem))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 68,
   "id": "0fd321e0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['AlogP', 'AromaticRings']"
      ]
     },
     "execution_count": 68,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(filter((lambda x: re.match(r'(A|v|r)',x)),chem))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "id": "31bafcba",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " <re.Match object; span=(0, 1), match='A'>,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " <re.Match object; span=(0, 1), match='A'>,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None]"
      ]
     },
     "execution_count": 69,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(map((lambda x: re.match(r'(A|v|r)',x)),chem))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "id": "b6126977",
   "metadata": {},
   "outputs": [],
   "source": [
    "result = re.match('No Data', r'chem'),chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "id": "b2963268",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(None,\n",
       "                       Name                                           Synonyms  \\\n",
       " 0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       " 1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       " 2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       " 3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       " 4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       " ..                     ...                                                ...   \n",
       " 94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       " 95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       " 96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       " 97            AMYL NITRITE                                       Amyl nitrite   \n",
       " 98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       " \n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       " 0   Small molecule          0          137.18     1.46             23.47   \n",
       " 1          Protein          4         No Data  No Data           No Data   \n",
       " 2          Protein          4         1416.09  No Data           No Data   \n",
       " 3          Protein          4         No Data  No Data           No Data   \n",
       " 4         Antibody          4         No Data  No Data           No Data   \n",
       " ..             ...        ...             ...      ...               ...   \n",
       " 94  Small molecule          4          408.88     2.27             99.88   \n",
       " 95  Small molecule          4           53.49  No Data           No Data   \n",
       " 96  Small molecule          4          317.52     4.66             12.47   \n",
       " 97  Small molecule          4           234.3  No Data           No Data   \n",
       " 98          Enzyme          4         No Data  No Data           No Data   \n",
       " \n",
       "         HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       " 0         2        1             0  ...           MOL             0   \n",
       " 1   No Data  No Data       No Data  ...           SEQ             0   \n",
       " 2   No Data  No Data       No Data  ...          BOTH             0   \n",
       " 3   No Data  No Data       No Data  ...           SEQ             0   \n",
       " 4   No Data  No Data       No Data  ...           SEQ             0   \n",
       " ..      ...      ...           ...  ...           ...           ...   \n",
       " 94        7        2             0  ...           MOL             0   \n",
       " 95  No Data  No Data       No Data  ...           MOL             0   \n",
       " 96        2        0             0  ...           MOL             0   \n",
       " 97  No Data  No Data       No Data  ...           MOL             0   \n",
       " 98  No Data  No Data       No Data  ...           SEQ             0   \n",
       " \n",
       "    HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       " 0          10           2           1                     0   \n",
       " 1     No Data     No Data     No Data               No Data   \n",
       " 2     No Data     No Data     No Data               No Data   \n",
       " 3     No Data     No Data     No Data               No Data   \n",
       " 4     No Data     No Data     No Data               No Data   \n",
       " ..        ...         ...         ...                   ...   \n",
       " 94         28           7           3                     0   \n",
       " 95    No Data     No Data     No Data               No Data   \n",
       " 96         23           2           0                     0   \n",
       " 97    No Data     No Data     No Data               No Data   \n",
       " 98    No Data     No Data     No Data               No Data   \n",
       " \n",
       "    MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       " 0                       137.0841          NEUTRAL          C8H11NO   \n",
       " 1                        No Data          No Data          No Data   \n",
       " 2                      1414.6841          No Data   C72H95ClN14O14   \n",
       " 3                        No Data          No Data          No Data   \n",
       " 4                        No Data          No Data          No Data   \n",
       " ..                           ...              ...              ...   \n",
       " 94                      408.1452             BASE     C20H25ClN2O5   \n",
       " 95                       53.0032          No Data            H4ClN   \n",
       " 96                      317.2719          NEUTRAL         C21H35NO   \n",
       " 97                       234.158          No Data       C10H22N2O4   \n",
       " 98                       No Data          No Data          No Data   \n",
       " \n",
       "                                                Smiles  \n",
       " 0                                    CN(C)c1ccc(O)cc1  \n",
       " 1                                             No Data  \n",
       " 2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       " 3                                             No Data  \n",
       " 4                                             No Data  \n",
       " ..                                                ...  \n",
       " 94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       " 95                                               Cl.N  \n",
       " 96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       " 97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       " 98                                            No Data  \n",
       " \n",
       " [99 rows x 28 columns])"
      ]
     },
     "execution_count": 71,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "result"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "id": "0fbc3710",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " <re.Match object; span=(0, 1), match='A'>,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " <re.Match object; span=(0, 1), match='A'>,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None,\n",
       " None]"
      ]
     },
     "execution_count": 72,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(map((lambda x: re.match(r'(A|v|r)', x)), chem))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 73,
   "id": "42cf2c67",
   "metadata": {},
   "outputs": [],
   "source": [
    "result = re.match('No Data', r'chem'),chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 74,
   "id": "b1026bcd",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(None,\n",
       "                       Name                                           Synonyms  \\\n",
       " 0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       " 1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       " 2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       " 3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       " 4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       " ..                     ...                                                ...   \n",
       " 94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       " 95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       " 96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       " 97            AMYL NITRITE                                       Amyl nitrite   \n",
       " 98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       " \n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       " 0   Small molecule          0          137.18     1.46             23.47   \n",
       " 1          Protein          4         No Data  No Data           No Data   \n",
       " 2          Protein          4         1416.09  No Data           No Data   \n",
       " 3          Protein          4         No Data  No Data           No Data   \n",
       " 4         Antibody          4         No Data  No Data           No Data   \n",
       " ..             ...        ...             ...      ...               ...   \n",
       " 94  Small molecule          4          408.88     2.27             99.88   \n",
       " 95  Small molecule          4           53.49  No Data           No Data   \n",
       " 96  Small molecule          4          317.52     4.66             12.47   \n",
       " 97  Small molecule          4           234.3  No Data           No Data   \n",
       " 98          Enzyme          4         No Data  No Data           No Data   \n",
       " \n",
       "         HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       " 0         2        1             0  ...           MOL             0   \n",
       " 1   No Data  No Data       No Data  ...           SEQ             0   \n",
       " 2   No Data  No Data       No Data  ...          BOTH             0   \n",
       " 3   No Data  No Data       No Data  ...           SEQ             0   \n",
       " 4   No Data  No Data       No Data  ...           SEQ             0   \n",
       " ..      ...      ...           ...  ...           ...           ...   \n",
       " 94        7        2             0  ...           MOL             0   \n",
       " 95  No Data  No Data       No Data  ...           MOL             0   \n",
       " 96        2        0             0  ...           MOL             0   \n",
       " 97  No Data  No Data       No Data  ...           MOL             0   \n",
       " 98  No Data  No Data       No Data  ...           SEQ             0   \n",
       " \n",
       "    HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       " 0          10           2           1                     0   \n",
       " 1     No Data     No Data     No Data               No Data   \n",
       " 2     No Data     No Data     No Data               No Data   \n",
       " 3     No Data     No Data     No Data               No Data   \n",
       " 4     No Data     No Data     No Data               No Data   \n",
       " ..        ...         ...         ...                   ...   \n",
       " 94         28           7           3                     0   \n",
       " 95    No Data     No Data     No Data               No Data   \n",
       " 96         23           2           0                     0   \n",
       " 97    No Data     No Data     No Data               No Data   \n",
       " 98    No Data     No Data     No Data               No Data   \n",
       " \n",
       "    MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       " 0                       137.0841          NEUTRAL          C8H11NO   \n",
       " 1                        No Data          No Data          No Data   \n",
       " 2                      1414.6841          No Data   C72H95ClN14O14   \n",
       " 3                        No Data          No Data          No Data   \n",
       " 4                        No Data          No Data          No Data   \n",
       " ..                           ...              ...              ...   \n",
       " 94                      408.1452             BASE     C20H25ClN2O5   \n",
       " 95                       53.0032          No Data            H4ClN   \n",
       " 96                      317.2719          NEUTRAL         C21H35NO   \n",
       " 97                       234.158          No Data       C10H22N2O4   \n",
       " 98                       No Data          No Data          No Data   \n",
       " \n",
       "                                                Smiles  \n",
       " 0                                    CN(C)c1ccc(O)cc1  \n",
       " 1                                             No Data  \n",
       " 2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       " 3                                             No Data  \n",
       " 4                                             No Data  \n",
       " ..                                                ...  \n",
       " 94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       " 95                                               Cl.N  \n",
       " 96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       " 97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       " 98                                            No Data  \n",
       " \n",
       " [99 rows x 28 columns])"
      ]
     },
     "execution_count": 74,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "result"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 75,
   "id": "c008b7d7",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>98 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "5                 ABETIMUS                                           Abetimus   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "1           Protein          4         No Data  No Data           No Data   \n",
       "2           Protein          4         1416.09  No Data           No Data   \n",
       "3           Protein          4         No Data  No Data           No Data   \n",
       "4          Antibody          4         No Data  No Data           No Data   \n",
       "5   Oligonucleotide          0         No Data  No Data           No Data   \n",
       "..              ...        ...             ...      ...               ...   \n",
       "94   Small molecule          4          408.88     2.27             99.88   \n",
       "95   Small molecule          4           53.49  No Data           No Data   \n",
       "96   Small molecule          4          317.52     4.66             12.47   \n",
       "97   Small molecule          4           234.3  No Data           No Data   \n",
       "98           Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "5   No Data  No Data       No Data  ...          NONE             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "5     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "5                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "5                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[98 rows x 28 columns]"
      ]
     },
     "execution_count": 75,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem['Name'].str.startswith('A')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 76,
   "id": "caa906ec",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ABETIMUS</td>\n",
       "      <td>Abetimus</td>\n",
       "      <td>Oligonucleotide</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>NONE</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>98 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "5                 ABETIMUS                                           Abetimus   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "               Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "1           Protein          4         No Data  No Data           No Data   \n",
       "2           Protein          4         1416.09  No Data           No Data   \n",
       "3           Protein          4         No Data  No Data           No Data   \n",
       "4          Antibody          4         No Data  No Data           No Data   \n",
       "5   Oligonucleotide          0         No Data  No Data           No Data   \n",
       "..              ...        ...             ...      ...               ...   \n",
       "94   Small molecule          4          408.88     2.27             99.88   \n",
       "95   Small molecule          4           53.49  No Data           No Data   \n",
       "96   Small molecule          4          317.52     4.66             12.47   \n",
       "97   Small molecule          4           234.3  No Data           No Data   \n",
       "98           Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "5   No Data  No Data       No Data  ...          NONE             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "5     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "5                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "5                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[98 rows x 28 columns]"
      ]
     },
     "execution_count": 76,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem[chem.Name.str.startswith('A')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "id": "a797cdc5",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem1=chem[['Name', 'MolecularWeight', 'AlogP']]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "id": "e065fd40",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
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       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name MolecularWeight    AlogP\n",
       "0    4-DIMETHYLAMINOPHENOL          137.18     1.46\n",
       "1            ABALOPARATIDE         No Data  No Data\n",
       "2                 ABARELIX         1416.09  No Data\n",
       "3                ABATACEPT         No Data  No Data\n",
       "4                ABCIXIMAB         No Data  No Data\n",
       "..                     ...             ...      ...\n",
       "94              AMLODIPINE          408.88     2.27\n",
       "95       AMMONIUM CHLORIDE           53.49  No Data\n",
       "96              AMOROLFINE          317.52     4.66\n",
       "97            AMYL NITRITE           234.3  No Data\n",
       "98  AMYLASE (PANCRELIPASE)         No Data  No Data\n",
       "\n",
       "[99 rows x 3 columns]"
      ]
     },
     "execution_count": 78,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "id": "bbfc921a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4         No Data  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4         No Data  No Data           No Data   \n",
       "4         Antibody          4         No Data  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 79,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.DataFrame(chem)\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 80,
   "id": "ea585267",
   "metadata": {},
   "outputs": [],
   "source": [
    "MW=chem[\"MolecularWeight\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 81,
   "id": "2d980745",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      137.18\n",
       "1     No Data\n",
       "2     1416.09\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94     408.88\n",
       "95      53.49\n",
       "96     317.52\n",
       "97      234.3\n",
       "98    No Data\n",
       "Name: MolecularWeight, Length: 99, dtype: object"
      ]
     },
     "execution_count": 81,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "MW"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 82,
   "id": "be443808",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<bound method NDFrame.describe of 0      137.18\n",
       "1     No Data\n",
       "2     1416.09\n",
       "3     No Data\n",
       "4     No Data\n",
       "       ...   \n",
       "94     408.88\n",
       "95      53.49\n",
       "96     317.52\n",
       "97      234.3\n",
       "98    No Data\n",
       "Name: MolecularWeight, Length: 99, dtype: object>"
      ]
     },
     "execution_count": 82,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "MW.describe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 87,
   "id": "b2ec279f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4         No Data  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4         No Data  No Data           No Data   \n",
       "4         Antibody          4         No Data  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 87,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.fillna('No Data')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 88,
   "id": "7866c1da",
   "metadata": {},
   "outputs": [],
   "source": [
    "s=chem['AlogP'].str.replace(r'No Data','')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 89,
   "id": "ffd6dc7a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0     1.46\n",
       "1         \n",
       "2         \n",
       "3         \n",
       "4         \n",
       "      ... \n",
       "94    2.27\n",
       "95        \n",
       "96    4.66\n",
       "97        \n",
       "98        \n",
       "Name: AlogP, Length: 99, dtype: object"
      ]
     },
     "execution_count": 89,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 90,
   "id": "591f7d81",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<bound method DataFrame.update of                       Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4         No Data  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4         No Data  No Data           No Data   \n",
       "4         Antibody          4         No Data  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]>"
      ]
     },
     "execution_count": 90,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.update"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 91,
   "id": "2f3f9e9f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4         No Data  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4         No Data  No Data           No Data   \n",
       "4         Antibody          4         No Data  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4         No Data  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 91,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "id": "64cc6e8b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      137.18\n",
       "1            \n",
       "2     1416.09\n",
       "3            \n",
       "4            \n",
       "       ...   \n",
       "94     408.88\n",
       "95      53.49\n",
       "96     317.52\n",
       "97      234.3\n",
       "98           \n",
       "Name: MolecularWeight, Length: 99, dtype: object"
      ]
     },
     "execution_count": 92,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s=chem['MolecularWeight'].str.replace(r'No Data',\"\")\n",
    "s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 94,
   "id": "a1d3da44",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4                  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4                  No Data           No Data   \n",
       "4         Antibody          4                  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4                  No Data           No Data   \n",
       "\n",
       "        HBA      HBD RO5Violations  ... StructureType InorganicFlag  \\\n",
       "0         2        1             0  ...           MOL             0   \n",
       "1   No Data  No Data       No Data  ...           SEQ             0   \n",
       "2   No Data  No Data       No Data  ...          BOTH             0   \n",
       "3   No Data  No Data       No Data  ...           SEQ             0   \n",
       "4   No Data  No Data       No Data  ...           SEQ             0   \n",
       "..      ...      ...           ...  ...           ...           ...   \n",
       "94        7        2             0  ...           MOL             0   \n",
       "95  No Data  No Data       No Data  ...           MOL             0   \n",
       "96        2        0             0  ...           MOL             0   \n",
       "97  No Data  No Data       No Data  ...           MOL             0   \n",
       "98  No Data  No Data       No Data  ...           SEQ             0   \n",
       "\n",
       "   HeavyAtoms HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0          10           2           1                     0   \n",
       "1     No Data     No Data     No Data               No Data   \n",
       "2     No Data     No Data     No Data               No Data   \n",
       "3     No Data     No Data     No Data               No Data   \n",
       "4     No Data     No Data     No Data               No Data   \n",
       "..        ...         ...         ...                   ...   \n",
       "94         28           7           3                     0   \n",
       "95    No Data     No Data     No Data               No Data   \n",
       "96         23           2           0                     0   \n",
       "97    No Data     No Data     No Data               No Data   \n",
       "98    No Data     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 94,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.update(s)\n",
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 95,
   "id": "408bffee",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             object\n",
       "Synonyms                         object\n",
       "Type                             object\n",
       "Max Phase                         int64\n",
       "MolecularWeight                  object\n",
       "AlogP                            object\n",
       "PolarSurface Area                object\n",
       "HBA                              object\n",
       "HBD                              object\n",
       "RO5Violations                    object\n",
       "RotatableBonds                   object\n",
       "PassesRo3                        object\n",
       "QEDWeighted                      object\n",
       "CXAcidicpKa                      object\n",
       "CXBasicpKa                       object\n",
       "CXLogP                           object\n",
       "CXLogD                           object\n",
       "AromaticRings                    object\n",
       "StructureType                    object\n",
       "InorganicFlag                     int64\n",
       "HeavyAtoms                       object\n",
       "HBALipinski                      object\n",
       "HBDLipinski                      object\n",
       "RO5ViolationsLipinski            object\n",
       "MolecularWeight(Monoisotopic)    object\n",
       "MolecularSpecies                 object\n",
       "MolecularFormula                 object\n",
       "Smiles                           object\n",
       "dtype: object"
      ]
     },
     "execution_count": 95,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 96,
   "id": "a6fdf774",
   "metadata": {},
   "outputs": [],
   "source": [
    "s=chem['HBD'].str.replace(r'No Data',\"\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 97,
   "id": "85a8fe89",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0     1\n",
       "1      \n",
       "2      \n",
       "3      \n",
       "4      \n",
       "     ..\n",
       "94    2\n",
       "95     \n",
       "96    0\n",
       "97     \n",
       "98     \n",
       "Name: HBD, Length: 99, dtype: object"
      ]
     },
     "execution_count": 97,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 98,
   "id": "4f577742",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem.update(s)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 99,
   "id": "fc375c84",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4                  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4                  No Data           No Data   \n",
       "4         Antibody          4                  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4                  No Data           No Data   \n",
       "\n",
       "        HBA HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "0         2   1             0  ...           MOL             0         10   \n",
       "1   No Data           No Data  ...           SEQ             0    No Data   \n",
       "2   No Data           No Data  ...          BOTH             0    No Data   \n",
       "3   No Data           No Data  ...           SEQ             0    No Data   \n",
       "4   No Data           No Data  ...           SEQ             0    No Data   \n",
       "..      ...  ..           ...  ...           ...           ...        ...   \n",
       "94        7   2             0  ...           MOL             0         28   \n",
       "95  No Data           No Data  ...           MOL             0    No Data   \n",
       "96        2   0             0  ...           MOL             0         23   \n",
       "97  No Data           No Data  ...           MOL             0    No Data   \n",
       "98  No Data           No Data  ...           SEQ             0    No Data   \n",
       "\n",
       "   HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0            2           1                     0   \n",
       "1      No Data     No Data               No Data   \n",
       "2      No Data     No Data               No Data   \n",
       "3      No Data     No Data               No Data   \n",
       "4      No Data     No Data               No Data   \n",
       "..         ...         ...                   ...   \n",
       "94           7           3                     0   \n",
       "95     No Data     No Data               No Data   \n",
       "96           2           0                     0   \n",
       "97     No Data     No Data               No Data   \n",
       "98     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 99,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "id": "9f5abaa5",
   "metadata": {},
   "outputs": [],
   "source": [
    "s=chem['HBD'].str.replace(r'No Data', '')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 101,
   "id": "53d3f46a",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem.update(s)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 102,
   "id": "b6d21e7c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4                  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4                  No Data           No Data   \n",
       "4         Antibody          4                  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4                  No Data           No Data   \n",
       "\n",
       "        HBA HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "0         2   1             0  ...           MOL             0         10   \n",
       "1   No Data           No Data  ...           SEQ             0    No Data   \n",
       "2   No Data           No Data  ...          BOTH             0    No Data   \n",
       "3   No Data           No Data  ...           SEQ             0    No Data   \n",
       "4   No Data           No Data  ...           SEQ             0    No Data   \n",
       "..      ...  ..           ...  ...           ...           ...        ...   \n",
       "94        7   2             0  ...           MOL             0         28   \n",
       "95  No Data           No Data  ...           MOL             0    No Data   \n",
       "96        2   0             0  ...           MOL             0         23   \n",
       "97  No Data           No Data  ...           MOL             0    No Data   \n",
       "98  No Data           No Data  ...           SEQ             0    No Data   \n",
       "\n",
       "   HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0            2           1                     0   \n",
       "1      No Data     No Data               No Data   \n",
       "2      No Data     No Data               No Data   \n",
       "3      No Data     No Data               No Data   \n",
       "4      No Data     No Data               No Data   \n",
       "..         ...         ...                   ...   \n",
       "94           7           3                     0   \n",
       "95     No Data     No Data               No Data   \n",
       "96           2           0                     0   \n",
       "97     No Data     No Data               No Data   \n",
       "98     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 102,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 105,
   "id": "c43627ba",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             object\n",
       "Synonyms                         object\n",
       "Type                             object\n",
       "Max Phase                         int64\n",
       "MolecularWeight                  object\n",
       "AlogP                            object\n",
       "PolarSurface Area                object\n",
       "HBA                              object\n",
       "HBD                              object\n",
       "RO5Violations                    object\n",
       "RotatableBonds                   object\n",
       "PassesRo3                        object\n",
       "QEDWeighted                      object\n",
       "CXAcidicpKa                      object\n",
       "CXBasicpKa                       object\n",
       "CXLogP                           object\n",
       "CXLogD                           object\n",
       "AromaticRings                    object\n",
       "StructureType                    object\n",
       "InorganicFlag                     int64\n",
       "HeavyAtoms                       object\n",
       "HBALipinski                      object\n",
       "HBDLipinski                      object\n",
       "RO5ViolationsLipinski            object\n",
       "MolecularWeight(Monoisotopic)    object\n",
       "MolecularSpecies                 object\n",
       "MolecularFormula                 object\n",
       "Smiles                           object\n",
       "dtype: object"
      ]
     },
     "execution_count": 105,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 106,
   "id": "efe3b70f",
   "metadata": {},
   "outputs": [],
   "source": [
    "s = chem['CXAcidicpKa'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "chem.update(s)\n",
    "s = chem['CXBasicpKa'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "chem.update(s)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 107,
   "id": "2d855717",
   "metadata": {},
   "outputs": [],
   "source": [
    "s = chem['PolarSurface Area'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['RotatableBonds'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['HBALipinski'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['HBDLipinski'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['MolecularWeight'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['AromaticRings'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "s = chem['CXLogP'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "chem.update(s)\n",
    "\n",
    "chem.update(s)\n",
    "\n",
    "chem.update(s)\n",
    "\n",
    "chem.update(s)\n",
    "chem.update(s)\n",
    "chem.update(s)\n",
    "chem.update(s)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 108,
   "id": "1fe00db5",
   "metadata": {},
   "outputs": [],
   "source": [
    "s = chem['CXLogD'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "chem.update(s)\n",
    "s = chem['AromaticRings'].str.replace(r'No Data',\"\")\n",
    "s\n",
    "chem.update(s)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 109,
   "id": "6ca9f5e4",
   "metadata": {},
   "outputs": [],
   "source": [
    "s=pd.to_numeric(chem[\"MolecularWeight\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 110,
   "id": "b564d423",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      137.18\n",
       "1         NaN\n",
       "2     1416.09\n",
       "3         NaN\n",
       "4         NaN\n",
       "       ...   \n",
       "94     408.88\n",
       "95      53.49\n",
       "96     317.52\n",
       "97     234.30\n",
       "98        NaN\n",
       "Name: MolecularWeight, Length: 99, dtype: float64"
      ]
     },
     "execution_count": 110,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 111,
   "id": "6e929c1d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "dtype('float64')"
      ]
     },
     "execution_count": 111,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s.dtype"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 112,
   "id": "2b65a5d5",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem.update(s)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 113,
   "id": "260bc1a0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4                  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4                  No Data           No Data   \n",
       "4         Antibody          4                  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4                  No Data           No Data   \n",
       "\n",
       "        HBA HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "0         2   1             0  ...           MOL             0         10   \n",
       "1   No Data           No Data  ...           SEQ             0    No Data   \n",
       "2   No Data           No Data  ...          BOTH             0    No Data   \n",
       "3   No Data           No Data  ...           SEQ             0    No Data   \n",
       "4   No Data           No Data  ...           SEQ             0    No Data   \n",
       "..      ...  ..           ...  ...           ...           ...        ...   \n",
       "94        7   2             0  ...           MOL             0         28   \n",
       "95  No Data           No Data  ...           MOL             0    No Data   \n",
       "96        2   0             0  ...           MOL             0         23   \n",
       "97  No Data           No Data  ...           MOL             0    No Data   \n",
       "98  No Data           No Data  ...           SEQ             0    No Data   \n",
       "\n",
       "   HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0            2           1                     0   \n",
       "1      No Data     No Data               No Data   \n",
       "2      No Data     No Data               No Data   \n",
       "3      No Data     No Data               No Data   \n",
       "4      No Data     No Data               No Data   \n",
       "..         ...         ...                   ...   \n",
       "94           7           3                     0   \n",
       "95     No Data     No Data               No Data   \n",
       "96           2           0                     0   \n",
       "97     No Data     No Data               No Data   \n",
       "98     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 113,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 114,
   "id": "650e505f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             object\n",
       "Synonyms                         object\n",
       "Type                             object\n",
       "Max Phase                         int64\n",
       "MolecularWeight                  object\n",
       "AlogP                            object\n",
       "PolarSurface Area                object\n",
       "HBA                              object\n",
       "HBD                              object\n",
       "RO5Violations                    object\n",
       "RotatableBonds                   object\n",
       "PassesRo3                        object\n",
       "QEDWeighted                      object\n",
       "CXAcidicpKa                      object\n",
       "CXBasicpKa                       object\n",
       "CXLogP                           object\n",
       "CXLogD                           object\n",
       "AromaticRings                    object\n",
       "StructureType                    object\n",
       "InorganicFlag                     int64\n",
       "HeavyAtoms                       object\n",
       "HBALipinski                      object\n",
       "HBDLipinski                      object\n",
       "RO5ViolationsLipinski            object\n",
       "MolecularWeight(Monoisotopic)    object\n",
       "MolecularSpecies                 object\n",
       "MolecularFormula                 object\n",
       "Smiles                           object\n",
       "dtype: object"
      ]
     },
     "execution_count": 114,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 116,
   "id": "64476e8a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      137.18\n",
       "1         NaN\n",
       "2     1416.09\n",
       "3         NaN\n",
       "4         NaN\n",
       "       ...   \n",
       "94     408.88\n",
       "95      53.49\n",
       "96     317.52\n",
       "97     234.30\n",
       "98        NaN\n",
       "Name: MolecularWeight, Length: 99, dtype: float64"
      ]
     },
     "execution_count": 116,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem['MolecularWeight'].apply(pd.to_numeric)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 118,
   "id": "236cd7a7",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem.update(s)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 119,
   "id": "4edd3608",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ABALOPARATIDE</td>\n",
       "      <td>Abaloparatide, BA058, BA-058, BIM-44058, Tymlos</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ABARELIX</td>\n",
       "      <td>Abarelix, Plenaxis, PPI-149, R382, R-382, R382...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td>1416.09</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>BOTH</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>1414.6841</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C72H95ClN14O14</td>\n",
       "      <td>CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ABATACEPT</td>\n",
       "      <td>Abatacept, Abatacept (genetical recombination)...</td>\n",
       "      <td>Protein</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ABCIXIMAB</td>\n",
       "      <td>Abciximab, Abciximab (genetical recombination)...</td>\n",
       "      <td>Antibody</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.3</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>AMYLASE (PANCRELIPASE)</td>\n",
       "      <td>Amylase, Amylase (pancrelipase), E1100</td>\n",
       "      <td>Enzyme</td>\n",
       "      <td>4</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td></td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>SEQ</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>99 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                           Synonyms  \\\n",
       "0    4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "1            ABALOPARATIDE    Abaloparatide, BA058, BA-058, BIM-44058, Tymlos   \n",
       "2                 ABARELIX  Abarelix, Plenaxis, PPI-149, R382, R-382, R382...   \n",
       "3                ABATACEPT  Abatacept, Abatacept (genetical recombination)...   \n",
       "4                ABCIXIMAB  Abciximab, Abciximab (genetical recombination)...   \n",
       "..                     ...                                                ...   \n",
       "94              AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95       AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96              AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97            AMYL NITRITE                                       Amyl nitrite   \n",
       "98  AMYLASE (PANCRELIPASE)             Amylase, Amylase (pancrelipase), E1100   \n",
       "\n",
       "              Type  Max Phase MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0          137.18     1.46             23.47   \n",
       "1          Protein          4                  No Data           No Data   \n",
       "2          Protein          4         1416.09  No Data           No Data   \n",
       "3          Protein          4                  No Data           No Data   \n",
       "4         Antibody          4                  No Data           No Data   \n",
       "..             ...        ...             ...      ...               ...   \n",
       "94  Small molecule          4          408.88     2.27             99.88   \n",
       "95  Small molecule          4           53.49  No Data           No Data   \n",
       "96  Small molecule          4          317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.3  No Data           No Data   \n",
       "98          Enzyme          4                  No Data           No Data   \n",
       "\n",
       "        HBA HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "0         2   1             0  ...           MOL             0         10   \n",
       "1   No Data           No Data  ...           SEQ             0    No Data   \n",
       "2   No Data           No Data  ...          BOTH             0    No Data   \n",
       "3   No Data           No Data  ...           SEQ             0    No Data   \n",
       "4   No Data           No Data  ...           SEQ             0    No Data   \n",
       "..      ...  ..           ...  ...           ...           ...        ...   \n",
       "94        7   2             0  ...           MOL             0         28   \n",
       "95  No Data           No Data  ...           MOL             0    No Data   \n",
       "96        2   0             0  ...           MOL             0         23   \n",
       "97  No Data           No Data  ...           MOL             0    No Data   \n",
       "98  No Data           No Data  ...           SEQ             0    No Data   \n",
       "\n",
       "   HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0            2           1                     0   \n",
       "1      No Data     No Data               No Data   \n",
       "2      No Data     No Data               No Data   \n",
       "3      No Data     No Data               No Data   \n",
       "4      No Data     No Data               No Data   \n",
       "..         ...         ...                   ...   \n",
       "94           7           3                     0   \n",
       "95     No Data     No Data               No Data   \n",
       "96           2           0                     0   \n",
       "97     No Data     No Data               No Data   \n",
       "98     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "1                        No Data          No Data          No Data   \n",
       "2                      1414.6841          No Data   C72H95ClN14O14   \n",
       "3                        No Data          No Data          No Data   \n",
       "4                        No Data          No Data          No Data   \n",
       "..                           ...              ...              ...   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "98                       No Data          No Data          No Data   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "1                                             No Data  \n",
       "2   CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1cc...  \n",
       "3                                             No Data  \n",
       "4                                             No Data  \n",
       "..                                                ...  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "98                                            No Data  \n",
       "\n",
       "[99 rows x 28 columns]"
      ]
     },
     "execution_count": 119,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 120,
   "id": "d858c255",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                             object\n",
       "Synonyms                         object\n",
       "Type                             object\n",
       "Max Phase                         int64\n",
       "MolecularWeight                  object\n",
       "AlogP                            object\n",
       "PolarSurface Area                object\n",
       "HBA                              object\n",
       "HBD                              object\n",
       "RO5Violations                    object\n",
       "RotatableBonds                   object\n",
       "PassesRo3                        object\n",
       "QEDWeighted                      object\n",
       "CXAcidicpKa                      object\n",
       "CXBasicpKa                       object\n",
       "CXLogP                           object\n",
       "CXLogD                           object\n",
       "AromaticRings                    object\n",
       "StructureType                    object\n",
       "InorganicFlag                     int64\n",
       "HeavyAtoms                       object\n",
       "HBALipinski                      object\n",
       "HBDLipinski                      object\n",
       "RO5ViolationsLipinski            object\n",
       "MolecularWeight(Monoisotopic)    object\n",
       "MolecularSpecies                 object\n",
       "MolecularFormula                 object\n",
       "Smiles                           object\n",
       "dtype: object"
      ]
     },
     "execution_count": 120,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 121,
   "id": "8adc2e92",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem1=chem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "id": "5cd048e2",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem1.MolecularWeight = pd.to_numeric(chem1.MolecularWeight)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 123,
   "id": "56a74bc0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                              object\n",
       "Synonyms                          object\n",
       "Type                              object\n",
       "Max Phase                          int64\n",
       "MolecularWeight                  float64\n",
       "AlogP                             object\n",
       "PolarSurface Area                 object\n",
       "HBA                               object\n",
       "HBD                               object\n",
       "RO5Violations                     object\n",
       "RotatableBonds                    object\n",
       "PassesRo3                         object\n",
       "QEDWeighted                       object\n",
       "CXAcidicpKa                       object\n",
       "CXBasicpKa                        object\n",
       "CXLogP                            object\n",
       "CXLogD                            object\n",
       "AromaticRings                     object\n",
       "StructureType                     object\n",
       "InorganicFlag                      int64\n",
       "HeavyAtoms                        object\n",
       "HBALipinski                       object\n",
       "HBDLipinski                       object\n",
       "RO5ViolationsLipinski             object\n",
       "MolecularWeight(Monoisotopic)     object\n",
       "MolecularSpecies                  object\n",
       "MolecularFormula                  object\n",
       "Smiles                            object\n",
       "dtype: object"
      ]
     },
     "execution_count": 123,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem1.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 127,
   "id": "83e43dee",
   "metadata": {},
   "outputs": [],
   "source": [
    "chem.HBD=pd.to_numeric(chem.HBD)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 128,
   "id": "9eabf9ae",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Name                              object\n",
       "Synonyms                          object\n",
       "Type                              object\n",
       "Max Phase                          int64\n",
       "MolecularWeight                  float64\n",
       "AlogP                             object\n",
       "PolarSurface Area                 object\n",
       "HBA                               object\n",
       "HBD                              float64\n",
       "RO5Violations                     object\n",
       "RotatableBonds                    object\n",
       "PassesRo3                         object\n",
       "QEDWeighted                       object\n",
       "CXAcidicpKa                       object\n",
       "CXBasicpKa                        object\n",
       "CXLogP                            object\n",
       "CXLogD                            object\n",
       "AromaticRings                     object\n",
       "StructureType                     object\n",
       "InorganicFlag                      int64\n",
       "HeavyAtoms                        object\n",
       "HBALipinski                       object\n",
       "HBDLipinski                       object\n",
       "RO5ViolationsLipinski             object\n",
       "MolecularWeight(Monoisotopic)     object\n",
       "MolecularSpecies                  object\n",
       "MolecularFormula                  object\n",
       "Smiles                            object\n",
       "dtype: object"
      ]
     },
     "execution_count": 128,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem.dtypes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 129,
   "id": "7bdddb68",
   "metadata": {},
   "outputs": [],
   "source": [
    "smallmolecule=chem.loc[(chem[\"Type\"])=='Small molecule']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 130,
   "id": "7e479cab",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Synonyms</th>\n",
       "      <th>Type</th>\n",
       "      <th>Max Phase</th>\n",
       "      <th>MolecularWeight</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>PolarSurface Area</th>\n",
       "      <th>HBA</th>\n",
       "      <th>HBD</th>\n",
       "      <th>RO5Violations</th>\n",
       "      <th>...</th>\n",
       "      <th>StructureType</th>\n",
       "      <th>InorganicFlag</th>\n",
       "      <th>HeavyAtoms</th>\n",
       "      <th>HBALipinski</th>\n",
       "      <th>HBDLipinski</th>\n",
       "      <th>RO5ViolationsLipinski</th>\n",
       "      <th>MolecularWeight(Monoisotopic)</th>\n",
       "      <th>MolecularSpecies</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>Smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4-DIMETHYLAMINOPHENOL</td>\n",
       "      <td>4-dimethylaminophenol</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>0</td>\n",
       "      <td>137.18</td>\n",
       "      <td>1.46</td>\n",
       "      <td>23.47</td>\n",
       "      <td>2</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>137.0841</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C8H11NO</td>\n",
       "      <td>CN(C)c1ccc(O)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>ABIRATERONE</td>\n",
       "      <td>Abiraterone, CB 7598, CB-7598, Zytiga</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>349.52</td>\n",
       "      <td>5.4</td>\n",
       "      <td>33.12</td>\n",
       "      <td>2</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>26</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>349.2406</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C24H31NO</td>\n",
       "      <td>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>ABIRATERONE ACETATE</td>\n",
       "      <td>Abiraterone acetate, CB7630, CB-7630, Yonsa, Z...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>391.56</td>\n",
       "      <td>5.97</td>\n",
       "      <td>39.19</td>\n",
       "      <td>3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>29</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>391.2511</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C26H33NO2</td>\n",
       "      <td>CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>ACAMPROSATE</td>\n",
       "      <td>Acamprosate</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>181.21</td>\n",
       "      <td>-0.6</td>\n",
       "      <td>83.47</td>\n",
       "      <td>3</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>11</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>181.0409</td>\n",
       "      <td>ACID</td>\n",
       "      <td>C5H11NO4S</td>\n",
       "      <td>CC(=O)NCCCS(=O)(=O)O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>ACEBUTOLOL</td>\n",
       "      <td>Acebutolol, C07AB04, Sectral</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>336.43</td>\n",
       "      <td>2.37</td>\n",
       "      <td>87.66</td>\n",
       "      <td>5</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>24</td>\n",
       "      <td>6</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>336.2049</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C18H28N2O4</td>\n",
       "      <td>CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>93</th>\n",
       "      <td>AMITHIOZONE</td>\n",
       "      <td>Amithiozone, NSC-3550, SQ-2321, TB I-698, Thia...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>2</td>\n",
       "      <td>236.30</td>\n",
       "      <td>0.81</td>\n",
       "      <td>79.51</td>\n",
       "      <td>3</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>16</td>\n",
       "      <td>5</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>236.0732</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C10H12N4OS</td>\n",
       "      <td>CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>AMLODIPINE</td>\n",
       "      <td>Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>408.88</td>\n",
       "      <td>2.27</td>\n",
       "      <td>99.88</td>\n",
       "      <td>7</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>28</td>\n",
       "      <td>7</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>408.1452</td>\n",
       "      <td>BASE</td>\n",
       "      <td>C20H25ClN2O5</td>\n",
       "      <td>CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>AMMONIUM CHLORIDE</td>\n",
       "      <td>Ammonium chloride, Chlorammonic, E510, FEMA NO...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>53.49</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>NaN</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>53.0032</td>\n",
       "      <td>No Data</td>\n",
       "      <td>H4ClN</td>\n",
       "      <td>Cl.N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>AMOROLFINE</td>\n",
       "      <td>Amorolfine, Amorolfine hydrochloride, Loceryl,...</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>317.52</td>\n",
       "      <td>4.66</td>\n",
       "      <td>12.47</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>23</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>317.2719</td>\n",
       "      <td>NEUTRAL</td>\n",
       "      <td>C21H35NO</td>\n",
       "      <td>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>AMYL NITRITE</td>\n",
       "      <td>Amyl nitrite</td>\n",
       "      <td>Small molecule</td>\n",
       "      <td>4</td>\n",
       "      <td>234.30</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>NaN</td>\n",
       "      <td>No Data</td>\n",
       "      <td>...</td>\n",
       "      <td>MOL</td>\n",
       "      <td>0</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>No Data</td>\n",
       "      <td>234.158</td>\n",
       "      <td>No Data</td>\n",
       "      <td>C10H22N2O4</td>\n",
       "      <td>CC(C)CCON=O.CCC(C)CON=O</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>71 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                     Name                                           Synonyms  \\\n",
       "0   4-DIMETHYLAMINOPHENOL                              4-dimethylaminophenol   \n",
       "6             ABIRATERONE              Abiraterone, CB 7598, CB-7598, Zytiga   \n",
       "7     ABIRATERONE ACETATE  Abiraterone acetate, CB7630, CB-7630, Yonsa, Z...   \n",
       "8             ACAMPROSATE                                        Acamprosate   \n",
       "10             ACEBUTOLOL                       Acebutolol, C07AB04, Sectral   \n",
       "..                    ...                                                ...   \n",
       "93            AMITHIOZONE  Amithiozone, NSC-3550, SQ-2321, TB I-698, Thia...   \n",
       "94             AMLODIPINE  Amlodipine, Astudal 5, CKD-330 COMPONENT AMLOD...   \n",
       "95      AMMONIUM CHLORIDE  Ammonium chloride, Chlorammonic, E510, FEMA NO...   \n",
       "96             AMOROLFINE  Amorolfine, Amorolfine hydrochloride, Loceryl,...   \n",
       "97           AMYL NITRITE                                       Amyl nitrite   \n",
       "\n",
       "              Type  Max Phase  MolecularWeight    AlogP PolarSurface Area  \\\n",
       "0   Small molecule          0           137.18     1.46             23.47   \n",
       "6   Small molecule          4           349.52      5.4             33.12   \n",
       "7   Small molecule          4           391.56     5.97             39.19   \n",
       "8   Small molecule          4           181.21     -0.6             83.47   \n",
       "10  Small molecule          4           336.43     2.37             87.66   \n",
       "..             ...        ...              ...      ...               ...   \n",
       "93  Small molecule          2           236.30     0.81             79.51   \n",
       "94  Small molecule          4           408.88     2.27             99.88   \n",
       "95  Small molecule          4            53.49  No Data           No Data   \n",
       "96  Small molecule          4           317.52     4.66             12.47   \n",
       "97  Small molecule          4           234.30  No Data           No Data   \n",
       "\n",
       "        HBA  HBD RO5Violations  ... StructureType InorganicFlag HeavyAtoms  \\\n",
       "0         2  1.0             0  ...           MOL             0         10   \n",
       "6         2  1.0             1  ...           MOL             0         26   \n",
       "7         3  0.0             1  ...           MOL             0         29   \n",
       "8         3  2.0             0  ...           MOL             0         11   \n",
       "10        5  3.0             0  ...           MOL             0         24   \n",
       "..      ...  ...           ...  ...           ...           ...        ...   \n",
       "93        3  3.0             0  ...           MOL             0         16   \n",
       "94        7  2.0             0  ...           MOL             0         28   \n",
       "95  No Data  NaN       No Data  ...           MOL             0    No Data   \n",
       "96        2  0.0             0  ...           MOL             0         23   \n",
       "97  No Data  NaN       No Data  ...           MOL             0    No Data   \n",
       "\n",
       "   HBALipinski HBDLipinski RO5ViolationsLipinski  \\\n",
       "0            2           1                     0   \n",
       "6            2           1                     1   \n",
       "7            3           0                     1   \n",
       "8            5           2                     0   \n",
       "10           6           3                     0   \n",
       "..         ...         ...                   ...   \n",
       "93           5           4                     0   \n",
       "94           7           3                     0   \n",
       "95     No Data     No Data               No Data   \n",
       "96           2           0                     0   \n",
       "97     No Data     No Data               No Data   \n",
       "\n",
       "   MolecularWeight(Monoisotopic) MolecularSpecies MolecularFormula  \\\n",
       "0                       137.0841          NEUTRAL          C8H11NO   \n",
       "6                       349.2406          NEUTRAL         C24H31NO   \n",
       "7                       391.2511          NEUTRAL        C26H33NO2   \n",
       "8                       181.0409             ACID        C5H11NO4S   \n",
       "10                      336.2049             BASE       C18H28N2O4   \n",
       "..                           ...              ...              ...   \n",
       "93                      236.0732          NEUTRAL       C10H12N4OS   \n",
       "94                      408.1452             BASE     C20H25ClN2O5   \n",
       "95                       53.0032          No Data            H4ClN   \n",
       "96                      317.2719          NEUTRAL         C21H35NO   \n",
       "97                       234.158          No Data       C10H22N2O4   \n",
       "\n",
       "                                               Smiles  \n",
       "0                                    CN(C)c1ccc(O)cc1  \n",
       "6   C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43...  \n",
       "7   CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C...  \n",
       "8                                CC(=O)NCCCS(=O)(=O)O  \n",
       "10           CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1  \n",
       "..                                                ...  \n",
       "93                      CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1  \n",
       "94    CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl  \n",
       "95                                               Cl.N  \n",
       "96    CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1  \n",
       "97                            CC(C)CCON=O.CCC(C)CON=O  \n",
       "\n",
       "[71 rows x 28 columns]"
      ]
     },
     "execution_count": 130,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smallmolecule"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 136,
   "id": "d83fc171",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<AxesSubplot:>"
      ]
     },
     "execution_count": 136,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 1152x576 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "smallmolecule.HBD.plot.bar(figsize=(16,8))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 139,
   "id": "b0f11143",
   "metadata": {},
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'smallmo2' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32m<ipython-input-139-dbddf561292e>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0msmallmo2\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mplot\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mkind\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;34m'bar'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mgrid\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0msubplots\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mlayout\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mfigsize\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;36m38\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;36m15\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mcolor\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;34m'green'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m      2\u001b[0m \u001b[0mplt\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mshow\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mNameError\u001b[0m: name 'smallmo2' is not defined"
     ]
    }
   ],
   "source": [
    "smallmo2.plot(kind='bar',grid=True,subplots=True,layout=(1,1),figsize=(38,15),color='green')\n",
    "plt.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 140,
   "id": "ab456b3d",
   "metadata": {},
   "outputs": [],
   "source": [
    "import seaborn as sns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 142,
   "id": "7b406a1d",
   "metadata": {},
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'smallomolecule' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32m<ipython-input-142-7565021631f5>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0msns\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mpairplot\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0msmallomolecule\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mx\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;34m'HBD'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0my\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;34m'HBD'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;31mNameError\u001b[0m: name 'smallomolecule' is not defined"
     ]
    }
   ],
   "source": [
    "sns.pairplot(smallomolecule, x='HBD', y='HBD')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "5d03bb7d",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
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  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
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   "file_extension": ".py",
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   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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