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
>>> 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