Module Descriptors

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Functions

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_isCallable(thing)

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_setupDescriptors(namespace)

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

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

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_ChargeDescriptors(mol, force=False)

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MaxPartialCharge(mol, force=False)

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MinPartialCharge(mol, force=False)

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MaxAbsPartialCharge(mol, force=False)

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MinAbsPartialCharge(mol, force=False)

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_test()

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Variables

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_descList = []

MolWt = lambda* x,** y:

HeavyAtomMolWt = lambda x:

ExactMolWt = lambda* x,** y:

Imports: Chem, rdPartialCharges, collections, _rdMolDescriptors, MaxEStateIndex, MinEStateIndex, MaxAbsEStateIndex, MinAbsEStateIndex

Function Details

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NumValenceElectrons(mol)

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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)

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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