Package rdkit :: Package Chem :: Module Descriptors

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# Module Descriptors

source code

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

_test() | source code

Variables | [hide private]

| _descList = `[]`
| MolWt = `lambda* x,** y:`
| HeavyAtomMolWt = `lambda x:`
| ExactMolWt = `lambda* x,** y:`

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

Function Details | [hide private]

### NumValenceElectrons(mol)

source code

    The number of valence electrons the molecule has

    >>> NumValenceElectrons(Chem.MolFromSmiles('CC'))
    14.0
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)O'))
    18.0
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)[O-]'))
    18.0
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)'))
    12.0

### NumRadicalElectrons(mol)

source code

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

    >>> NumRadicalElectrons(Chem.MolFromSmiles('CC'))
    0.0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH3]'))
    0.0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH2]'))
    1.0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH]'))
    2.0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[C]'))
    3.0