rdkit.Chem.Descriptors module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Descriptors module

`rdkit.Chem.Descriptors.` `ExactMolWt`(*x, **y)

  The exact molecular weight of the molecule

      >>> ExactMolWt(Chem.MolFromSmiles('CC'))
      30.04...
      >>> ExactMolWt(Chem.MolFromSmiles('[13CH3]C'))
      31.05...

`rdkit.Chem.Descriptors.` `HeavyAtomMolWt`(x)

  The average molecular weight of the molecule ignoring hydrogens

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

`rdkit.Chem.Descriptors.` `MaxAbsPartialCharge`(mol, force=False)

`rdkit.Chem.Descriptors.` `MaxPartialCharge`(mol, force=False)

`rdkit.Chem.Descriptors.` `MinAbsPartialCharge`(mol, force=False)

`rdkit.Chem.Descriptors.` `MinPartialCharge`(mol, force=False)

`rdkit.Chem.Descriptors.` `MolWt`(*x, **y)

  The average molecular weight of the molecule

      >>> MolWt(Chem.MolFromSmiles('CC'))
      30.07
      >>> MolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
      53.49...

`rdkit.Chem.Descriptors.` `NumRadicalElectrons`(mol)
  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

`rdkit.Chem.Descriptors.` `NumValenceElectrons`(mol)

  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

class `rdkit.Chem.Descriptors.` `PropertyFunctor`(name, version)

  Bases: `rdkit.Chem.rdMolDescriptors.PythonPropertyFunctor`

  Creates a python based property function that can be added to the global property list. To use, subclass this class and override the __call__ method. Then create an instance and add it to the registry. The __call__ method should return a numeric value.

  Example:

  > class NumAtoms(Descriptors.PropertyFunctor):
  >   def __init__(self):
  >     Descriptors.PropertyFunctor.__init__(self, “NumAtoms”, “1.0.0”)
  >   def __call__(self, mol):
  >     return mol.GetNumAtoms()

  > numAtoms = NumAtoms() rdMolDescriptors.Properties.RegisterProperty(numAtoms)