Module Descriptors

source code

Classes

[hide private]

PropertyFunctor
Creates a python based property function that can be added to the global property list.

Functions

[hide private]

_isCallable(thing)

source code

_setupDescriptors(namespace)

source code

NumValenceElectrons(mol)
The number of valence electrons the molecule has

source code

NumRadicalElectrons(mol)
The number of radical electrons the molecule has (says nothing about spin state)

source code

_ChargeDescriptors(mol, force=False)

source code

MaxPartialCharge(mol, force=False)

source code

MinPartialCharge(mol, force=False)

source code

MaxAbsPartialCharge(mol, force=False)

source code

MinAbsPartialCharge(mol, force=False)

source code

_FingerprintDensity(mol, func, *args, **kwargs)

source code

_runDoctests(verbose=None)

source code

Variables

[hide private]

_descList = []

MolWt = lambda* x,** y:

HeavyAtomMolWt = lambda x:

ExactMolWt = lambda* x,** y:

FpDensityMorgan1 = lambda x:

FpDensityMorgan2 = lambda x:

FpDensityMorgan3 = lambda x:

Imports: collections, Chem, _rdMolDescriptors, rdPartialCharges, rdMolDescriptors, _du, MaxEStateIndex, MinEStateIndex, MaxAbsEStateIndex, MinAbsEStateIndex, qed

Function Details

[hide private]

NumValenceElectrons(mol)

source code

The number of valence electrons the molecule has

>>> NumValenceElectrons(Chem.MolFromSmiles('CC'))
14
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)O'))
18
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)[O-]'))
18
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)'))
12

NumRadicalElectrons(mol)

source code

The number of radical electrons the molecule has
  (says nothing about spin state)

>>> NumRadicalElectrons(Chem.MolFromSmiles('CC'))
0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH3]'))
0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH2]'))
1
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH]'))
2
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[C]'))
3