rdkit.Chem.Descriptors

Package rdkit :: Package Chem :: Module Descriptors |
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# Module Descriptors

source code

Functions | [hide private]
pyMolWt(mol, heavyAtomsOnly=0) The average molecular weight of the molecule | source code
MolWt(*x, **y) | source code
HeavyAtomMolWt(x) The average molecular weight of the molecule ignoring hydrogens | source code
NumValenceElectrons(mol) The number of valence electrons the molecule has | source code
_test() | source code

Imports: Chem, rdMolDescriptors

Function Details | [hide private]

### pyMolWt(mol, heavyAtomsOnly=0) | source code
    The average molecular weight of the molecule

    >>> '%.2f'%pyMolWt(Chem.MolFromSmiles('CC'))
    '30.07'
    >>> '%.2f'%pyMolWt(Chem.MolFromSmiles('CC'),1)
    '24.02'
    >>> '%.2f'%pyMolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
    '53.49'
    >>> '%.2f'%MolWt(Chem.MolFromSmiles('CC'))
    '30.07'
    >>> '%.2f'%MolWt(Chem.MolFromSmiles('CC'),1)
    '24.02'
    >>> '%.2f'%MolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
    '53.49'

### HeavyAtomMolWt(x) | source code
    The average molecular weight of the molecule ignoring hydrogens

    >>> '%.2f'%HeavyAtomMolWt(Chem.MolFromSmiles('CC'))
    '24.02'
    >>> '%.2f'%HeavyAtomMolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
    '49.46'

### 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