GNN_new_data_predictions.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This is the notebook with the code and procedure when you want to use the trained model on new data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "25d7841c-2e48-403c-8c37-c6583838e89c",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:37:22.311487Z",
     "iopub.status.busy": "2023-10-16T09:37:22.310686Z",
     "iopub.status.idle": "2023-10-16T09:38:14.393958Z",
     "shell.execute_reply": "2023-10-16T09:38:14.392647Z",
     "shell.execute_reply.started": "2023-10-16T09:37:22.311459Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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      "\u001b[?25h  Created wheel for littleutils: filename=littleutils-0.2.2-py3-none-any.whl size=7048 sha256=173b3fe59c09538aa1d8133cc133d3b14fc37f49e8860a70e28fa2a93af206a0\n",
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     ]
    }
   ],
   "source": [
    "!pip install rdkit-pypi\n",
    "!pip install deepchem\n",
    "!pip install  dgl -f https://data.dgl.ai/wheels/cu118/repo.html\n",
    "!pip install  dglgo -f https://data.dgl.ai/wheels-test/repo.html\n",
    "!pip install dgllife\n",
    "!pip install torch-geometric"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "0a5b1bb6-32f5-4bc9-a912-e3925f6d5181",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:38:14.396174Z",
     "iopub.status.busy": "2023-10-16T09:38:14.395917Z",
     "iopub.status.idle": "2023-10-16T09:38:24.059136Z",
     "shell.execute_reply": "2023-10-16T09:38:24.058345Z",
     "shell.execute_reply.started": "2023-10-16T09:38:14.396148Z"
    }
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Skipped loading some Tensorflow models, missing a dependency. No module named 'tensorflow'\n",
      "Skipped loading modules with pytorch-lightning dependency, missing a dependency. No module named 'pytorch_lightning'\n",
      "Skipped loading some Jax models, missing a dependency. No module named 'jax'\n"
     ]
    }
   ],
   "source": [
    "import deepchem as dc\n",
    "from rdkit import Chem\n",
    "import networkx as nx\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import random\n",
    "\n",
    "# Set the seed\n",
    "seed_value = 42\n",
    "np.random.seed(seed_value)\n",
    "random.seed(seed_value)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "2ac168ab-902c-4ce0-b5a2-a877c597a7c7",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:39:05.629298Z",
     "iopub.status.busy": "2023-10-16T09:39:05.628320Z",
     "iopub.status.idle": "2023-10-16T09:39:05.655779Z",
     "shell.execute_reply": "2023-10-16T09:39:05.654955Z",
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   },
   "outputs": [
    {
     "data": {
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       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Unnamed: 0</th>\n",
       "      <th>Name</th>\n",
       "      <th>Smile</th>\n",
       "      <th>avg.exp.value(cal/cc)1/2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>1,3- butadien</td>\n",
       "      <td>C=CC=CÃÂ ÃÂ</td>\n",
       "      <td>7.10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>1,3-BUTANEDIOL</td>\n",
       "      <td>CC(CCO)O</td>\n",
       "      <td>14.14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>1-Chlorobutane</td>\n",
       "      <td>ÃÂ CCCCClÃÂ ÃÂ</td>\n",
       "      <td>8.44</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>1-Pentanol</td>\n",
       "      <td>CCCCCOÃÂ ÃÂ</td>\n",
       "      <td>10.60</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>6</td>\n",
       "      <td>2-Ethyl-1-hexanol</td>\n",
       "      <td>CCCCC(CC)COÃÂ ÃÂ</td>\n",
       "      <td>9.85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>59</td>\n",
       "      <td>Succinic anhydride</td>\n",
       "      <td>C1CC(=O)OC1=OÃÂ</td>\n",
       "      <td>15.40</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>60</td>\n",
       "      <td>Tetrahydrofuran</td>\n",
       "      <td>C1CCOC1ÃÂ ÃÂ</td>\n",
       "      <td>9.10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>61</td>\n",
       "      <td>Tetrahydronaphthalene</td>\n",
       "      <td>C1CCC2=CC=CC=C2C1ÃÂ ÃÂ</td>\n",
       "      <td>9.60</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>62</td>\n",
       "      <td>Toluene</td>\n",
       "      <td>CC1=CC=CC=C1ÃÂ ÃÂ</td>\n",
       "      <td>8.94</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>63</td>\n",
       "      <td>y-Butyrolactone</td>\n",
       "      <td>C1CC(=O)OC1ÃÂ ÃÂ</td>\n",
       "      <td>12.79</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>62 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    Unnamed: 0                   Name                      Smile  \\\n",
       "0            0          1,3- butadien             C=CC=CÃÂ ÃÂ    \n",
       "1            1         1,3-BUTANEDIOL                   CC(CCO)O   \n",
       "2            3         1-Chlorobutane         ÃÂ CCCCClÃÂ ÃÂ    \n",
       "3            4             1-Pentanol             CCCCCOÃÂ ÃÂ    \n",
       "4            6      2-Ethyl-1-hexanol        CCCCC(CC)COÃÂ ÃÂ    \n",
       "..         ...                    ...                        ...   \n",
       "57          59     Succinic anhydride          C1CC(=O)OC1=OÃÂ    \n",
       "58          60        Tetrahydrofuran            C1CCOC1ÃÂ ÃÂ    \n",
       "59          61  Tetrahydronaphthalene  C1CCC2=CC=CC=C2C1ÃÂ ÃÂ    \n",
       "60          62                Toluene       CC1=CC=CC=C1ÃÂ ÃÂ    \n",
       "61          63        y-Butyrolactone        C1CC(=O)OC1ÃÂ ÃÂ    \n",
       "\n",
       "    avg.exp.value(cal/cc)1/2  \n",
       "0                       7.10  \n",
       "1                      14.14  \n",
       "2                       8.44  \n",
       "3                      10.60  \n",
       "4                       9.85  \n",
       "..                       ...  \n",
       "57                     15.40  \n",
       "58                      9.10  \n",
       "59                      9.60  \n",
       "60                      8.94  \n",
       "61                     12.79  \n",
       "\n",
       "[62 rows x 4 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_path = 'data/data_from_42_filtered.csv' #'path_to/data/your_data'\n",
    "dataset = pd.read_csv(data_path,encoding='unicode_escape')\n",
    "dataset"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "24c6bbac-02c7-4a4a-b42f-2e3dc2ce7db0",
   "metadata": {
    "execution": {
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     "shell.execute_reply.started": "2023-10-16T09:40:29.690806Z"
    }
   },
   "outputs": [],
   "source": [
    "smiles=dataset['Smile'].to_list()\n",
    "featurizer = dc.feat.MolGraphConvFeaturizer(use_edges=True)\n",
    "out = featurizer.featurize(smiles)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "9f734227-b65a-4233-b315-60abf190bf47",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:40:31.799835Z",
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     "shell.execute_reply.started": "2023-10-16T09:40:31.799808Z"
    }
   },
   "outputs": [],
   "source": [
    "x = dc.data.NumpyDataset(out)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "c2cd3e37-9121-464c-bf28-dc445b5320e8",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:40:34.499755Z",
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     "shell.execute_reply.started": "2023-10-16T09:40:34.499707Z"
    }
   },
   "outputs": [],
   "source": [
    "from deepchem.models import AttentiveFPModel,GATModel\n",
    "# Unfortumatelly you can't load the models if you do not give it a state dictionary.\n",
    "#These are the ones from our paper but if you wan't to use your own just modify the code below\n",
    "\n",
    "params={'dropout': 0.43624502513391994, 'learning_rate': 0.0003944038911898053, 'num_layers': 2, 'graph_feat_size': 300, 'num_timesteps': 8}\n",
    "\n",
    "D_model = AttentiveFPModel(n_tasks=1,**params,model_dir=\"/trained_models/gnn/GAT_D_final_model\") \n",
    "D_model.restore()\n",
    "\n",
    "params = {'dropout': 0.4236010960038035, 'learning_rate': 0.000987802242200037, 'graph_attention_layers': [64, 64, 64]}\n",
    "P_model = GATModel(n_tasks=1,**params,model_dir=\"/trained_models/gnn/GAT_D_final_model\") \n",
    "P_model.restore()\n",
    "\n",
    "params={'dropout': 0.21798085672442016, 'learning_rate': 0.000647424245954023, 'num_layers': 2, 'graph_feat_size': 300, 'num_timesteps': 8}\n",
    "H_model = AttentiveFPModel(n_tasks=1,**params,model_dir=\"/trained_models/gnn/GAT_D_final_model\") \n",
    "H_model.restore()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "6ee29a47-2bf6-41e6-bcd7-125c9f5a67b8",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:41:28.438432Z",
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     "shell.execute_reply": "2023-10-16T09:41:30.452918Z",
     "shell.execute_reply.started": "2023-10-16T09:41:28.438399Z"
    }
   },
   "outputs": [
    {
     "data": {
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       "\n",
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       "    }\n",
       "\n",
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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>Smile</th>\n",
       "      <th>total</th>\n",
       "      <th>H</th>\n",
       "      <th>P</th>\n",
       "      <th>D</th>\n",
       "      <th>D predicted</th>\n",
       "      <th>P predicted</th>\n",
       "      <th>H predicted</th>\n",
       "      <th>PRED SOLUBILITY^2</th>\n",
       "      <th>PRED SOLUBILITY</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>PROPANE</td>\n",
       "      <td>CCC</td>\n",
       "      <td>13.10</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>13.100000</td>\n",
       "      <td>13.560548</td>\n",
       "      <td>0.417874</td>\n",
       "      <td>-0.032759</td>\n",
       "      <td>184.064148</td>\n",
       "      <td>13.567024</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>BUTANE</td>\n",
       "      <td>CCCC</td>\n",
       "      <td>14.10</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.100000</td>\n",
       "      <td>13.533257</td>\n",
       "      <td>0.316725</td>\n",
       "      <td>-0.036226</td>\n",
       "      <td>183.250687</td>\n",
       "      <td>13.537012</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>PENTANE</td>\n",
       "      <td>CCCCC</td>\n",
       "      <td>14.40</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.400000</td>\n",
       "      <td>14.141557</td>\n",
       "      <td>0.334942</td>\n",
       "      <td>-0.042892</td>\n",
       "      <td>200.097656</td>\n",
       "      <td>14.145588</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>HEXANE</td>\n",
       "      <td>CCCCCC</td>\n",
       "      <td>14.90</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.900000</td>\n",
       "      <td>14.877765</td>\n",
       "      <td>0.025709</td>\n",
       "      <td>-0.054575</td>\n",
       "      <td>221.351517</td>\n",
       "      <td>14.877887</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>HEPTANE</td>\n",
       "      <td>CCCCCCC</td>\n",
       "      <td>15.20</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.200000</td>\n",
       "      <td>15.150198</td>\n",
       "      <td>0.031562</td>\n",
       "      <td>-0.073685</td>\n",
       "      <td>229.534927</td>\n",
       "      <td>15.150410</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>octane</td>\n",
       "      <td>CCCCCCCC</td>\n",
       "      <td>15.40</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.400000</td>\n",
       "      <td>15.285212</td>\n",
       "      <td>0.029540</td>\n",
       "      <td>-0.080729</td>\n",
       "      <td>233.645081</td>\n",
       "      <td>15.285453</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>NONANE</td>\n",
       "      <td>CCCCCCCCC</td>\n",
       "      <td>15.60</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.600000</td>\n",
       "      <td>15.356138</td>\n",
       "      <td>0.043562</td>\n",
       "      <td>-0.075281</td>\n",
       "      <td>235.818527</td>\n",
       "      <td>15.356384</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>DECANE</td>\n",
       "      <td>CCCCCCCCCC</td>\n",
       "      <td>15.70</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.700000</td>\n",
       "      <td>15.442492</td>\n",
       "      <td>0.036789</td>\n",
       "      <td>-0.064526</td>\n",
       "      <td>238.476105</td>\n",
       "      <td>15.442672</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Undecane</td>\n",
       "      <td>CCCCCCCCCCC</td>\n",
       "      <td>15.80</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.800000</td>\n",
       "      <td>15.580613</td>\n",
       "      <td>0.042071</td>\n",
       "      <td>-0.068286</td>\n",
       "      <td>242.761948</td>\n",
       "      <td>15.580820</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>DODECANE</td>\n",
       "      <td>CCCCCCCCCCCC</td>\n",
       "      <td>15.90</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.900000</td>\n",
       "      <td>15.742816</td>\n",
       "      <td>0.048727</td>\n",
       "      <td>-0.086228</td>\n",
       "      <td>247.846069</td>\n",
       "      <td>15.743128</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>3-METHYLPENTANE</td>\n",
       "      <td>CCC(C)CC</td>\n",
       "      <td>14.67</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.670000</td>\n",
       "      <td>14.505937</td>\n",
       "      <td>0.292951</td>\n",
       "      <td>0.986657</td>\n",
       "      <td>211.481506</td>\n",
       "      <td>14.542404</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>2,4-DIMETHYLHEXANE</td>\n",
       "      <td>CCC(C)CC(C)C</td>\n",
       "      <td>14.65</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.650000</td>\n",
       "      <td>14.909763</td>\n",
       "      <td>0.591652</td>\n",
       "      <td>1.496118</td>\n",
       "      <td>224.889465</td>\n",
       "      <td>14.996315</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>2,2,4-Trimethylpentane</td>\n",
       "      <td>CC(C)CC(C)(C)C</td>\n",
       "      <td>14.08</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.080000</td>\n",
       "      <td>14.674539</td>\n",
       "      <td>1.117292</td>\n",
       "      <td>2.151915</td>\n",
       "      <td>221.221161</td>\n",
       "      <td>14.873506</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>CYCLOHEXANE</td>\n",
       "      <td>C1CCCCC1</td>\n",
       "      <td>16.76</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>16.760000</td>\n",
       "      <td>16.622194</td>\n",
       "      <td>0.108679</td>\n",
       "      <td>0.132404</td>\n",
       "      <td>276.326660</td>\n",
       "      <td>16.623075</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>benzene</td>\n",
       "      <td>C1=CC=CC=C1</td>\n",
       "      <td>18.41</td>\n",
       "      <td>2.05</td>\n",
       "      <td>1.02</td>\n",
       "      <td>18.267052</td>\n",
       "      <td>18.129902</td>\n",
       "      <td>0.516044</td>\n",
       "      <td>2.098541</td>\n",
       "      <td>333.363495</td>\n",
       "      <td>18.258245</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>toluene</td>\n",
       "      <td>CC1=CC=CC=C1</td>\n",
       "      <td>18.32</td>\n",
       "      <td>2.00</td>\n",
       "      <td>1.40</td>\n",
       "      <td>18.156608</td>\n",
       "      <td>18.231934</td>\n",
       "      <td>1.151521</td>\n",
       "      <td>2.567746</td>\n",
       "      <td>340.322723</td>\n",
       "      <td>18.447838</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>STYRENE</td>\n",
       "      <td>C=CC1=CC=CC=C1</td>\n",
       "      <td>19.07</td>\n",
       "      <td>4.10</td>\n",
       "      <td>1.00</td>\n",
       "      <td>18.597175</td>\n",
       "      <td>18.532013</td>\n",
       "      <td>2.176306</td>\n",
       "      <td>3.975623</td>\n",
       "      <td>363.977386</td>\n",
       "      <td>19.078192</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>O-XYLENE</td>\n",
       "      <td>CC1=CC=CC=C1C</td>\n",
       "      <td>18.20</td>\n",
       "      <td>3.10</td>\n",
       "      <td>1.00</td>\n",
       "      <td>17.906144</td>\n",
       "      <td>18.547655</td>\n",
       "      <td>1.212737</td>\n",
       "      <td>1.754282</td>\n",
       "      <td>348.563751</td>\n",
       "      <td>18.669863</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>tetralin</td>\n",
       "      <td>C1CCC2=CC=CC=C2C1</td>\n",
       "      <td>19.80</td>\n",
       "      <td>2.90</td>\n",
       "      <td>2.00</td>\n",
       "      <td>19.484096</td>\n",
       "      <td>19.045706</td>\n",
       "      <td>1.911807</td>\n",
       "      <td>1.399194</td>\n",
       "      <td>368.351654</td>\n",
       "      <td>19.192490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>acetone</td>\n",
       "      <td>CC(=O)C</td>\n",
       "      <td>19.95</td>\n",
       "      <td>6.95</td>\n",
       "      <td>10.43</td>\n",
       "      <td>15.521440</td>\n",
       "      <td>15.231681</td>\n",
       "      <td>10.443392</td>\n",
       "      <td>6.901160</td>\n",
       "      <td>388.694550</td>\n",
       "      <td>19.715338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>ACETOPHENONE</td>\n",
       "      <td>CC(=O)C1=CC=CC=C1</td>\n",
       "      <td>21.73</td>\n",
       "      <td>3.68</td>\n",
       "      <td>8.59</td>\n",
       "      <td>19.617910</td>\n",
       "      <td>19.232454</td>\n",
       "      <td>9.318961</td>\n",
       "      <td>3.854702</td>\n",
       "      <td>471.589081</td>\n",
       "      <td>21.716103</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>ETHYL ACETATE</td>\n",
       "      <td>CCOC(=O)C</td>\n",
       "      <td>18.48</td>\n",
       "      <td>9.20</td>\n",
       "      <td>5.85</td>\n",
       "      <td>14.921391</td>\n",
       "      <td>15.465158</td>\n",
       "      <td>4.943383</td>\n",
       "      <td>7.075348</td>\n",
       "      <td>313.668732</td>\n",
       "      <td>17.710695</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Butyl acetate</td>\n",
       "      <td>CCCCOC(=O)C</td>\n",
       "      <td>17.59</td>\n",
       "      <td>6.30</td>\n",
       "      <td>3.70</td>\n",
       "      <td>16.000878</td>\n",
       "      <td>15.613067</td>\n",
       "      <td>3.507562</td>\n",
       "      <td>6.162769</td>\n",
       "      <td>294.050537</td>\n",
       "      <td>17.147902</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>VINYL ACETATE</td>\n",
       "      <td>CC(=O)OC=C</td>\n",
       "      <td>18.58</td>\n",
       "      <td>5.90</td>\n",
       "      <td>7.20</td>\n",
       "      <td>16.080000</td>\n",
       "      <td>15.838407</td>\n",
       "      <td>7.415227</td>\n",
       "      <td>5.556225</td>\n",
       "      <td>336.712341</td>\n",
       "      <td>18.349724</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>METHYL METHACRYLATE</td>\n",
       "      <td>CC(=C)C(=O)OC</td>\n",
       "      <td>17.92</td>\n",
       "      <td>5.40</td>\n",
       "      <td>6.50</td>\n",
       "      <td>15.802418</td>\n",
       "      <td>15.465932</td>\n",
       "      <td>6.872757</td>\n",
       "      <td>5.288821</td>\n",
       "      <td>314.401489</td>\n",
       "      <td>17.731371</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>?-Caprolactone</td>\n",
       "      <td>O=C1CCCCCO1</td>\n",
       "      <td>21.41</td>\n",
       "      <td>7.40</td>\n",
       "      <td>15.00</td>\n",
       "      <td>13.365182</td>\n",
       "      <td>17.480196</td>\n",
       "      <td>14.296438</td>\n",
       "      <td>7.185036</td>\n",
       "      <td>561.570129</td>\n",
       "      <td>23.697472</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>DIETHYL ETHER</td>\n",
       "      <td>CCOCC</td>\n",
       "      <td>15.66</td>\n",
       "      <td>5.11</td>\n",
       "      <td>2.86</td>\n",
       "      <td>14.523908</td>\n",
       "      <td>14.423265</td>\n",
       "      <td>3.831410</td>\n",
       "      <td>4.708179</td>\n",
       "      <td>244.877213</td>\n",
       "      <td>15.648553</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>1,4-DIOXANE</td>\n",
       "      <td>C1COCCO1</td>\n",
       "      <td>20.47</td>\n",
       "      <td>5.11</td>\n",
       "      <td>2.86</td>\n",
       "      <td>19.614515</td>\n",
       "      <td>17.721167</td>\n",
       "      <td>4.413153</td>\n",
       "      <td>8.373279</td>\n",
       "      <td>403.627441</td>\n",
       "      <td>20.090481</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>carbon dioxide</td>\n",
       "      <td>C(=O)=O</td>\n",
       "      <td>14.56</td>\n",
       "      <td>4.10</td>\n",
       "      <td>6.90</td>\n",
       "      <td>12.147987</td>\n",
       "      <td>15.575514</td>\n",
       "      <td>6.122761</td>\n",
       "      <td>5.555033</td>\n",
       "      <td>310.943237</td>\n",
       "      <td>17.633583</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>CHLOROFORM</td>\n",
       "      <td>C(Cl)(Cl)Cl</td>\n",
       "      <td>18.94</td>\n",
       "      <td>5.73</td>\n",
       "      <td>3.07</td>\n",
       "      <td>17.789486</td>\n",
       "      <td>17.621325</td>\n",
       "      <td>3.201231</td>\n",
       "      <td>5.709024</td>\n",
       "      <td>353.351929</td>\n",
       "      <td>18.797657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>DICHLOROMETHANE</td>\n",
       "      <td>C(Cl)Cl</td>\n",
       "      <td>20.79</td>\n",
       "      <td>4.09</td>\n",
       "      <td>7.36</td>\n",
       "      <td>19.008588</td>\n",
       "      <td>16.903341</td>\n",
       "      <td>7.395674</td>\n",
       "      <td>6.965681</td>\n",
       "      <td>388.939697</td>\n",
       "      <td>19.721554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>VINYL CHLORIDE</td>\n",
       "      <td>C=CCl</td>\n",
       "      <td>17.77</td>\n",
       "      <td>2.40</td>\n",
       "      <td>6.50</td>\n",
       "      <td>16.363462</td>\n",
       "      <td>15.671716</td>\n",
       "      <td>6.674368</td>\n",
       "      <td>2.470749</td>\n",
       "      <td>296.254456</td>\n",
       "      <td>17.212044</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>chlorobenzene</td>\n",
       "      <td>C1=CC=C(C=C1)Cl</td>\n",
       "      <td>19.61</td>\n",
       "      <td>2.05</td>\n",
       "      <td>4.30</td>\n",
       "      <td>19.022608</td>\n",
       "      <td>19.032103</td>\n",
       "      <td>4.327779</td>\n",
       "      <td>2.014075</td>\n",
       "      <td>385.007080</td>\n",
       "      <td>19.621597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>methanol</td>\n",
       "      <td>CO</td>\n",
       "      <td>29.60</td>\n",
       "      <td>22.30</td>\n",
       "      <td>12.27</td>\n",
       "      <td>15.110165</td>\n",
       "      <td>14.652595</td>\n",
       "      <td>9.533882</td>\n",
       "      <td>16.373667</td>\n",
       "      <td>573.690369</td>\n",
       "      <td>23.951834</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>ethanol</td>\n",
       "      <td>CCO</td>\n",
       "      <td>26.13</td>\n",
       "      <td>19.43</td>\n",
       "      <td>8.80</td>\n",
       "      <td>15.093442</td>\n",
       "      <td>15.616106</td>\n",
       "      <td>9.549170</td>\n",
       "      <td>19.384674</td>\n",
       "      <td>710.815002</td>\n",
       "      <td>26.661114</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>1-propanol</td>\n",
       "      <td>CCCO</td>\n",
       "      <td>24.45</td>\n",
       "      <td>17.40</td>\n",
       "      <td>6.80</td>\n",
       "      <td>15.773475</td>\n",
       "      <td>15.647986</td>\n",
       "      <td>7.034649</td>\n",
       "      <td>17.528942</td>\n",
       "      <td>601.609558</td>\n",
       "      <td>24.527731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>1-butanol</td>\n",
       "      <td>CCCCO</td>\n",
       "      <td>23.35</td>\n",
       "      <td>15.80</td>\n",
       "      <td>5.70</td>\n",
       "      <td>16.220126</td>\n",
       "      <td>15.668862</td>\n",
       "      <td>6.206647</td>\n",
       "      <td>15.862965</td>\n",
       "      <td>535.669373</td>\n",
       "      <td>23.144533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>1-Pentanol</td>\n",
       "      <td>CCCCCO</td>\n",
       "      <td>21.65</td>\n",
       "      <td>13.91</td>\n",
       "      <td>4.50</td>\n",
       "      <td>15.968231</td>\n",
       "      <td>15.710418</td>\n",
       "      <td>6.189960</td>\n",
       "      <td>13.914411</td>\n",
       "      <td>478.743652</td>\n",
       "      <td>21.880211</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>1-octanol</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "      <td>20.87</td>\n",
       "      <td>11.86</td>\n",
       "      <td>3.27</td>\n",
       "      <td>16.858363</td>\n",
       "      <td>15.782523</td>\n",
       "      <td>5.230844</td>\n",
       "      <td>11.238694</td>\n",
       "      <td>402.758026</td>\n",
       "      <td>20.068832</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>1-DECANOL</td>\n",
       "      <td>CCCCCCCCCCO</td>\n",
       "      <td>20.32</td>\n",
       "      <td>10.00</td>\n",
       "      <td>2.60</td>\n",
       "      <td>17.496925</td>\n",
       "      <td>15.888689</td>\n",
       "      <td>4.702889</td>\n",
       "      <td>10.600410</td>\n",
       "      <td>386.936279</td>\n",
       "      <td>19.670696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>phenol</td>\n",
       "      <td>C1=CC=C(C=C1)O</td>\n",
       "      <td>24.63</td>\n",
       "      <td>14.90</td>\n",
       "      <td>5.90</td>\n",
       "      <td>18.703393</td>\n",
       "      <td>18.822580</td>\n",
       "      <td>8.612967</td>\n",
       "      <td>14.795976</td>\n",
       "      <td>647.393677</td>\n",
       "      <td>25.443932</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>ETHYLENE GLYCOL</td>\n",
       "      <td>C(CO)O</td>\n",
       "      <td>33.70</td>\n",
       "      <td>25.77</td>\n",
       "      <td>11.05</td>\n",
       "      <td>18.694775</td>\n",
       "      <td>17.106157</td>\n",
       "      <td>12.657921</td>\n",
       "      <td>26.568718</td>\n",
       "      <td>1158.740356</td>\n",
       "      <td>34.040276</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>propylene glycol</td>\n",
       "      <td>CC(CO)O</td>\n",
       "      <td>29.52</td>\n",
       "      <td>23.32</td>\n",
       "      <td>9.41</td>\n",
       "      <td>15.461562</td>\n",
       "      <td>16.748699</td>\n",
       "      <td>10.831023</td>\n",
       "      <td>21.309158</td>\n",
       "      <td>851.910156</td>\n",
       "      <td>29.187500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>glycerol</td>\n",
       "      <td>C(C(CO)O)O</td>\n",
       "      <td>34.12</td>\n",
       "      <td>29.25</td>\n",
       "      <td>12.07</td>\n",
       "      <td>12.764286</td>\n",
       "      <td>17.475657</td>\n",
       "      <td>12.084464</td>\n",
       "      <td>27.422249</td>\n",
       "      <td>1203.412598</td>\n",
       "      <td>34.690239</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>DIETHYLAMINE</td>\n",
       "      <td>CCNCC</td>\n",
       "      <td>16.61</td>\n",
       "      <td>6.10</td>\n",
       "      <td>2.30</td>\n",
       "      <td>15.277176</td>\n",
       "      <td>15.063984</td>\n",
       "      <td>2.746235</td>\n",
       "      <td>5.955405</td>\n",
       "      <td>269.932281</td>\n",
       "      <td>16.429617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>Butylamine</td>\n",
       "      <td>CCCCN</td>\n",
       "      <td>18.28</td>\n",
       "      <td>8.00</td>\n",
       "      <td>4.50</td>\n",
       "      <td>15.808491</td>\n",
       "      <td>15.791244</td>\n",
       "      <td>4.910009</td>\n",
       "      <td>7.482724</td>\n",
       "      <td>329.462708</td>\n",
       "      <td>18.151108</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>TETRAHYDROFURAN</td>\n",
       "      <td>C1CCOC1</td>\n",
       "      <td>19.46</td>\n",
       "      <td>8.00</td>\n",
       "      <td>5.70</td>\n",
       "      <td>16.798857</td>\n",
       "      <td>17.287924</td>\n",
       "      <td>5.386556</td>\n",
       "      <td>7.921169</td>\n",
       "      <td>390.632202</td>\n",
       "      <td>19.764418</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>formamide</td>\n",
       "      <td>C(=O)N</td>\n",
       "      <td>36.65</td>\n",
       "      <td>19.00</td>\n",
       "      <td>26.20</td>\n",
       "      <td>17.198328</td>\n",
       "      <td>17.131880</td>\n",
       "      <td>25.646648</td>\n",
       "      <td>18.935154</td>\n",
       "      <td>1309.791992</td>\n",
       "      <td>36.191048</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>N,N-DIMETHYLFORMAMIDE</td>\n",
       "      <td>CN(C)C=O</td>\n",
       "      <td>23.95</td>\n",
       "      <td>11.25</td>\n",
       "      <td>13.70</td>\n",
       "      <td>16.104347</td>\n",
       "      <td>16.383581</td>\n",
       "      <td>11.782177</td>\n",
       "      <td>10.485151</td>\n",
       "      <td>517.179810</td>\n",
       "      <td>22.741589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>ACRYLONITRILE</td>\n",
       "      <td>C=CC#N</td>\n",
       "      <td>21.59</td>\n",
       "      <td>6.80</td>\n",
       "      <td>12.80</td>\n",
       "      <td>16.001503</td>\n",
       "      <td>15.533113</td>\n",
       "      <td>13.157464</td>\n",
       "      <td>6.553353</td>\n",
       "      <td>457.342896</td>\n",
       "      <td>21.385576</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>dimethyl sulfoxide</td>\n",
       "      <td>CS(=O)C</td>\n",
       "      <td>26.75</td>\n",
       "      <td>10.20</td>\n",
       "      <td>16.40</td>\n",
       "      <td>18.508444</td>\n",
       "      <td>18.331923</td>\n",
       "      <td>16.652342</td>\n",
       "      <td>10.159506</td>\n",
       "      <td>716.575439</td>\n",
       "      <td>26.768927</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>acetic acid</td>\n",
       "      <td>CC(=O)O</td>\n",
       "      <td>21.35</td>\n",
       "      <td>13.52</td>\n",
       "      <td>7.98</td>\n",
       "      <td>14.468991</td>\n",
       "      <td>14.472951</td>\n",
       "      <td>8.448221</td>\n",
       "      <td>13.639980</td>\n",
       "      <td>466.887817</td>\n",
       "      <td>21.607588</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>ACRYLIC ACID</td>\n",
       "      <td>C=CC(=O)O</td>\n",
       "      <td>24.01</td>\n",
       "      <td>14.90</td>\n",
       "      <td>6.40</td>\n",
       "      <td>17.706216</td>\n",
       "      <td>16.152422</td>\n",
       "      <td>6.760873</td>\n",
       "      <td>9.907019</td>\n",
       "      <td>404.759155</td>\n",
       "      <td>20.118628</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>propionic acid</td>\n",
       "      <td>CCC(=O)O</td>\n",
       "      <td>19.95</td>\n",
       "      <td>12.40</td>\n",
       "      <td>5.30</td>\n",
       "      <td>14.702126</td>\n",
       "      <td>15.795221</td>\n",
       "      <td>5.531874</td>\n",
       "      <td>12.461032</td>\n",
       "      <td>435.367950</td>\n",
       "      <td>20.865473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>butyric acid</td>\n",
       "      <td>CCCC(=O)O</td>\n",
       "      <td>20.20</td>\n",
       "      <td>10.60</td>\n",
       "      <td>4.10</td>\n",
       "      <td>16.699401</td>\n",
       "      <td>16.130816</td>\n",
       "      <td>4.759913</td>\n",
       "      <td>12.034795</td>\n",
       "      <td>427.696259</td>\n",
       "      <td>20.680819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>METHACRYLIC ACID</td>\n",
       "      <td>CC(=C)C(=O)O</td>\n",
       "      <td>21.00</td>\n",
       "      <td>10.20</td>\n",
       "      <td>2.80</td>\n",
       "      <td>18.141665</td>\n",
       "      <td>16.009073</td>\n",
       "      <td>5.116977</td>\n",
       "      <td>11.363438</td>\n",
       "      <td>411.601624</td>\n",
       "      <td>20.287968</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>octanoic acid</td>\n",
       "      <td>CCCCCCCC(=O)O</td>\n",
       "      <td>22.24</td>\n",
       "      <td>8.20</td>\n",
       "      <td>3.30</td>\n",
       "      <td>20.408028</td>\n",
       "      <td>16.092239</td>\n",
       "      <td>3.401116</td>\n",
       "      <td>8.204217</td>\n",
       "      <td>337.836945</td>\n",
       "      <td>18.380341</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>oleic acid</td>\n",
       "      <td>CCCCCCCC/C=C\\CCCCCCCC(=O)O</td>\n",
       "      <td>17.38</td>\n",
       "      <td>5.50</td>\n",
       "      <td>3.10</td>\n",
       "      <td>16.192727</td>\n",
       "      <td>16.072443</td>\n",
       "      <td>3.009761</td>\n",
       "      <td>6.324058</td>\n",
       "      <td>307.375793</td>\n",
       "      <td>17.532137</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>stearic acid</td>\n",
       "      <td>CCCCCCCCCCCCCCCCCC(=O)O</td>\n",
       "      <td>19.04</td>\n",
       "      <td>5.50</td>\n",
       "      <td>3.30</td>\n",
       "      <td>17.927119</td>\n",
       "      <td>15.938863</td>\n",
       "      <td>3.245906</td>\n",
       "      <td>5.446016</td>\n",
       "      <td>294.242371</td>\n",
       "      <td>17.153494</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                         Smile  total      H      P  \\\n",
       "0                  PROPANE                         CCC    13.10   0.00   0.00   \n",
       "1                   BUTANE                          CCCC  14.10   0.00   0.00   \n",
       "2                  PENTANE                       CCCCC    14.40   0.00   0.00   \n",
       "3                   HEXANE                      CCCCCC    14.90   0.00   0.00   \n",
       "4                  HEPTANE                      CCCCCCC   15.20   0.00   0.00   \n",
       "5                   octane                    CCCCCCCC    15.40   0.00   0.00   \n",
       "6                   NONANE                   CCCCCCCCC    15.60   0.00   0.00   \n",
       "7                   DECANE                  CCCCCCCCCC    15.70   0.00   0.00   \n",
       "8                 Undecane                 CCCCCCCCCCC    15.80   0.00   0.00   \n",
       "9                 DODECANE                CCCCCCCCCCCC    15.90   0.00   0.00   \n",
       "10         3-METHYLPENTANE                    CCC(C)CC    14.67   0.00   0.00   \n",
       "11      2,4-DIMETHYLHEXANE                CCC(C)CC(C)C    14.65   0.00   0.00   \n",
       "12  2,2,4-Trimethylpentane              CC(C)CC(C)(C)C    14.08   0.00   0.00   \n",
       "13             CYCLOHEXANE                    C1CCCCC1    16.76   0.00   0.00   \n",
       "14                 benzene                   C1=CC=CC=C1  18.41   2.05   1.02   \n",
       "15                 toluene                 CC1=CC=CC=C1   18.32   2.00   1.40   \n",
       "16                 STYRENE              C=CC1=CC=CC=C1    19.07   4.10   1.00   \n",
       "17                O-XYLENE                CC1=CC=CC=C1C   18.20   3.10   1.00   \n",
       "18                tetralin           C1CCC2=CC=CC=C2C1    19.80   2.90   2.00   \n",
       "19                 acetone                     CC(=O)C    19.95   6.95  10.43   \n",
       "20            ACETOPHENONE            CC(=O)C1=CC=CC=C1   21.73   3.68   8.59   \n",
       "21           ETHYL ACETATE                    CCOC(=O)C   18.48   9.20   5.85   \n",
       "22           Butyl acetate                 CCCCOC(=O)C    17.59   6.30   3.70   \n",
       "23           VINYL ACETATE                  CC(=O)OC=C    18.58   5.90   7.20   \n",
       "24     METHYL METHACRYLATE               CC(=C)C(=O)OC    17.92   5.40   6.50   \n",
       "25          ?-Caprolactone                   O=C1CCCCCO1  21.41   7.40  15.00   \n",
       "26           DIETHYL ETHER                       CCOCC    15.66   5.11   2.86   \n",
       "27             1,4-DIOXANE                     C1COCCO1   20.47   5.11   2.86   \n",
       "28          carbon dioxide                     C(=O)=O    14.56   4.10   6.90   \n",
       "29              CHLOROFORM                 C(Cl)(Cl)Cl    18.94   5.73   3.07   \n",
       "30         DICHLOROMETHANE                     C(Cl)Cl    20.79   4.09   7.36   \n",
       "31          VINYL CHLORIDE                        C=CCl   17.77   2.40   6.50   \n",
       "32           chlorobenzene             C1=CC=C(C=C1)Cl    19.61   2.05   4.30   \n",
       "33                methanol                            CO  29.60  22.30  12.27   \n",
       "34                 ethanol                         CCO    26.13  19.43   8.80   \n",
       "35              1-propanol                        CCCO    24.45  17.40   6.80   \n",
       "36               1-butanol                        CCCCO   23.35  15.80   5.70   \n",
       "37              1-Pentanol                       CCCCCO   21.65  13.91   4.50   \n",
       "38               1-octanol                    CCCCCCCCO   20.87  11.86   3.27   \n",
       "39               1-DECANOL                  CCCCCCCCCCO   20.32  10.00   2.60   \n",
       "40                  phenol               C1=CC=C(C=C1)O   24.63  14.90   5.90   \n",
       "41         ETHYLENE GLYCOL                       C(CO)O   33.70  25.77  11.05   \n",
       "42        propylene glycol                     CC(CO)O    29.52  23.32   9.41   \n",
       "43                glycerol                  C(C(CO)O)O    34.12  29.25  12.07   \n",
       "44            DIETHYLAMINE                        CCNCC   16.61   6.10   2.30   \n",
       "45              Butylamine                        CCCCN   18.28   8.00   4.50   \n",
       "46         TETRAHYDROFURAN                     C1CCOC1    19.46   8.00   5.70   \n",
       "47               formamide                      C(=O)N    36.65  19.00  26.20   \n",
       "48   N,N-DIMETHYLFORMAMIDE                    CN(C)C=O    23.95  11.25  13.70   \n",
       "49           ACRYLONITRILE                       C=CC#N   21.59   6.80  12.80   \n",
       "50      dimethyl sulfoxide                     CS(=O)C    26.75  10.20  16.40   \n",
       "51             acetic acid                      CC(=O)O   21.35  13.52   7.98   \n",
       "52            ACRYLIC ACID                    C=CC(=O)O   24.01  14.90   6.40   \n",
       "53          propionic acid                     CCC(=O)O   19.95  12.40   5.30   \n",
       "54            butyric acid                    CCCC(=O)O   20.20  10.60   4.10   \n",
       "55        METHACRYLIC ACID                CC(=C)C(=O)O    21.00  10.20   2.80   \n",
       "56           octanoic acid               CCCCCCCC(=O)O    22.24   8.20   3.30   \n",
       "57              oleic acid  CCCCCCCC/C=C\\CCCCCCCC(=O)O    17.38   5.50   3.10   \n",
       "58            stearic acid     CCCCCCCCCCCCCCCCCC(=O)O    19.04   5.50   3.30   \n",
       "\n",
       "            D  D predicted  P predicted  H predicted  PRED SOLUBILITY^2  \\\n",
       "0   13.100000    13.560548     0.417874    -0.032759         184.064148   \n",
       "1   14.100000    13.533257     0.316725    -0.036226         183.250687   \n",
       "2   14.400000    14.141557     0.334942    -0.042892         200.097656   \n",
       "3   14.900000    14.877765     0.025709    -0.054575         221.351517   \n",
       "4   15.200000    15.150198     0.031562    -0.073685         229.534927   \n",
       "5   15.400000    15.285212     0.029540    -0.080729         233.645081   \n",
       "6   15.600000    15.356138     0.043562    -0.075281         235.818527   \n",
       "7   15.700000    15.442492     0.036789    -0.064526         238.476105   \n",
       "8   15.800000    15.580613     0.042071    -0.068286         242.761948   \n",
       "9   15.900000    15.742816     0.048727    -0.086228         247.846069   \n",
       "10  14.670000    14.505937     0.292951     0.986657         211.481506   \n",
       "11  14.650000    14.909763     0.591652     1.496118         224.889465   \n",
       "12  14.080000    14.674539     1.117292     2.151915         221.221161   \n",
       "13  16.760000    16.622194     0.108679     0.132404         276.326660   \n",
       "14  18.267052    18.129902     0.516044     2.098541         333.363495   \n",
       "15  18.156608    18.231934     1.151521     2.567746         340.322723   \n",
       "16  18.597175    18.532013     2.176306     3.975623         363.977386   \n",
       "17  17.906144    18.547655     1.212737     1.754282         348.563751   \n",
       "18  19.484096    19.045706     1.911807     1.399194         368.351654   \n",
       "19  15.521440    15.231681    10.443392     6.901160         388.694550   \n",
       "20  19.617910    19.232454     9.318961     3.854702         471.589081   \n",
       "21  14.921391    15.465158     4.943383     7.075348         313.668732   \n",
       "22  16.000878    15.613067     3.507562     6.162769         294.050537   \n",
       "23  16.080000    15.838407     7.415227     5.556225         336.712341   \n",
       "24  15.802418    15.465932     6.872757     5.288821         314.401489   \n",
       "25  13.365182    17.480196    14.296438     7.185036         561.570129   \n",
       "26  14.523908    14.423265     3.831410     4.708179         244.877213   \n",
       "27  19.614515    17.721167     4.413153     8.373279         403.627441   \n",
       "28  12.147987    15.575514     6.122761     5.555033         310.943237   \n",
       "29  17.789486    17.621325     3.201231     5.709024         353.351929   \n",
       "30  19.008588    16.903341     7.395674     6.965681         388.939697   \n",
       "31  16.363462    15.671716     6.674368     2.470749         296.254456   \n",
       "32  19.022608    19.032103     4.327779     2.014075         385.007080   \n",
       "33  15.110165    14.652595     9.533882    16.373667         573.690369   \n",
       "34  15.093442    15.616106     9.549170    19.384674         710.815002   \n",
       "35  15.773475    15.647986     7.034649    17.528942         601.609558   \n",
       "36  16.220126    15.668862     6.206647    15.862965         535.669373   \n",
       "37  15.968231    15.710418     6.189960    13.914411         478.743652   \n",
       "38  16.858363    15.782523     5.230844    11.238694         402.758026   \n",
       "39  17.496925    15.888689     4.702889    10.600410         386.936279   \n",
       "40  18.703393    18.822580     8.612967    14.795976         647.393677   \n",
       "41  18.694775    17.106157    12.657921    26.568718        1158.740356   \n",
       "42  15.461562    16.748699    10.831023    21.309158         851.910156   \n",
       "43  12.764286    17.475657    12.084464    27.422249        1203.412598   \n",
       "44  15.277176    15.063984     2.746235     5.955405         269.932281   \n",
       "45  15.808491    15.791244     4.910009     7.482724         329.462708   \n",
       "46  16.798857    17.287924     5.386556     7.921169         390.632202   \n",
       "47  17.198328    17.131880    25.646648    18.935154        1309.791992   \n",
       "48  16.104347    16.383581    11.782177    10.485151         517.179810   \n",
       "49  16.001503    15.533113    13.157464     6.553353         457.342896   \n",
       "50  18.508444    18.331923    16.652342    10.159506         716.575439   \n",
       "51  14.468991    14.472951     8.448221    13.639980         466.887817   \n",
       "52  17.706216    16.152422     6.760873     9.907019         404.759155   \n",
       "53  14.702126    15.795221     5.531874    12.461032         435.367950   \n",
       "54  16.699401    16.130816     4.759913    12.034795         427.696259   \n",
       "55  18.141665    16.009073     5.116977    11.363438         411.601624   \n",
       "56  20.408028    16.092239     3.401116     8.204217         337.836945   \n",
       "57  16.192727    16.072443     3.009761     6.324058         307.375793   \n",
       "58  17.927119    15.938863     3.245906     5.446016         294.242371   \n",
       "\n",
       "    PRED SOLUBILITY  \n",
       "0         13.567024  \n",
       "1         13.537012  \n",
       "2         14.145588  \n",
       "3         14.877887  \n",
       "4         15.150410  \n",
       "5         15.285453  \n",
       "6         15.356384  \n",
       "7         15.442672  \n",
       "8         15.580820  \n",
       "9         15.743128  \n",
       "10        14.542404  \n",
       "11        14.996315  \n",
       "12        14.873506  \n",
       "13        16.623075  \n",
       "14        18.258245  \n",
       "15        18.447838  \n",
       "16        19.078192  \n",
       "17        18.669863  \n",
       "18        19.192490  \n",
       "19        19.715338  \n",
       "20        21.716103  \n",
       "21        17.710695  \n",
       "22        17.147902  \n",
       "23        18.349724  \n",
       "24        17.731371  \n",
       "25        23.697472  \n",
       "26        15.648553  \n",
       "27        20.090481  \n",
       "28        17.633583  \n",
       "29        18.797657  \n",
       "30        19.721554  \n",
       "31        17.212044  \n",
       "32        19.621597  \n",
       "33        23.951834  \n",
       "34        26.661114  \n",
       "35        24.527731  \n",
       "36        23.144533  \n",
       "37        21.880211  \n",
       "38        20.068832  \n",
       "39        19.670696  \n",
       "40        25.443932  \n",
       "41        34.040276  \n",
       "42        29.187500  \n",
       "43        34.690239  \n",
       "44        16.429617  \n",
       "45        18.151108  \n",
       "46        19.764418  \n",
       "47        36.191048  \n",
       "48        22.741589  \n",
       "49        21.385576  \n",
       "50        26.768927  \n",
       "51        21.607588  \n",
       "52        20.118628  \n",
       "53        20.865473  \n",
       "54        20.680819  \n",
       "55        20.287968  \n",
       "56        18.380341  \n",
       "57        17.532137  \n",
       "58        17.153494  "
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "y_D = D_model.predict(x)\n",
    "y_H = H_model.predict(x)\n",
    "y_P = P_model.predict(x)\n",
    "\n",
    "dataset['D predicted'] = y_D\n",
    "dataset['P predicted'] = y_P\n",
    "dataset['H predicted'] = y_H\n",
    "\n",
    "dataset['PRED SOLUBILITY^2'] = y_D**2 + y_H**2 + y_P**2\n",
    "dataset['PRED SOLUBILITY'] = np.sqrt(dataset['PRED SOLUBILITY^2'])\n",
    "#for ref 42 data:\n",
    "#df['PREDICTED SOL (cal/cc)1/2'] = df['PREDICTED SOL']/2.0455\n",
    "dataset"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "c11c75c3-0856-4260-943d-31ea26f9999b",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-16T09:41:51.650349Z",
     "iopub.status.busy": "2023-10-16T09:41:51.649530Z",
     "iopub.status.idle": "2023-10-16T09:41:51.657878Z",
     "shell.execute_reply": "2023-10-16T09:41:51.656966Z",
     "shell.execute_reply.started": "2023-10-16T09:41:51.650318Z"
    }
   },
   "outputs": [],
   "source": [
    "#Save the prediction data\n",
    "dataset.to_csv('results/gnn/data_from_6_filtered_predictions.csv')#'path_to_save_folder/GNNpredictions.csv')"
   ]
  }
 ],
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