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Add descriptions for some descriptors
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GardevoirX committed May 27, 2024
1 parent 645ec83 commit 17e97db
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Showing 2 changed files with 15 additions and 4 deletions.
8 changes: 8 additions & 0 deletions src/descriptors/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -31,18 +31,26 @@
from ._sasa import SASA

AVAILABLE_DESCRIPTORS = [
# Human experts descriptors
MolWt,
MolAbsCharge,
NumMaxAbsPartialCharge,
NumMinAbsPartialCharge,
RotBond,
NumHeavyAtoms,

# High dimensional descriptors
# Topological fingerprint descriptors
TopologicalTorsionFingerprint,
MorganFingerPrint,
# Topological descriptors
USR,
USRCAT,
# Quantum descriptors
MQNs,
# Physical descriptors on electrical properties and partition coefficients
PEOE_VSA,
SlogP_VSA,
# Topological descriptors
Autocorr2D,
]
11 changes: 7 additions & 4 deletions src/descriptors/descriptors.py
Original file line number Diff line number Diff line change
Expand Up @@ -193,14 +193,15 @@ def __call__(self, mol):


class USR(DescriptorsABC):
"""USR descriptor, 12 continuous features"""
"""Ultrafast Shape Descriptor, 12 continuous features"""

def __call__(self, mol):
return GetUSR(mol)


class USRCAT(DescriptorsABC):
"""USRCAT descriptor, 60 continuous features"""
"""Ultrafast Shape Recognition with Credo Atom Types descriptor,
60 continuous features"""

def __call__(self, mol):
return GetUSRCAT(mol)
Expand All @@ -214,14 +215,14 @@ def __call__(self, mol):


class MQNs(DescriptorsABC):
"""MQNs descriptor, 42 discontinuous features"""
"""Molecular Quantum Numbers descriptor, 42 discontinuous features"""

def __call__(self, mol):
return MQNs_(mol)


class PEOE_VSA(DescriptorsABC):
"""PEOE_VSA descriptor, 14 continuous features"""
"""PEOE charge descriptor, 14 continuous features"""

def __call__(self, mol):
return PEOE_VSA_(mol)
Expand All @@ -242,5 +243,7 @@ def __call__(self, mol):


class Autocorr2D(DescriptorsABC):
"""Autocorrelation 2D descriptor, descriptor of topological
molecular structure"""
def __call__(self, mol):
return CalcAUTOCORR2D(mol)

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