rdkit.ML.Descriptors.MoleculeDescriptors module — The RDKit 2016.09.1 documentation

# rdkit.ML.Descriptors.MoleculeDescriptors module

Various bits and pieces for calculating Molecular descriptors

class `rdkit.ML.Descriptors.MoleculeDescriptors.` `MolecularDescriptorCalculator`(simpleList, *args, **kwargs)

  Bases: `rdkit.ML.Descriptors.Descriptors.DescriptorCalculator`

  used for calculating descriptors for molecules

  `CalcDescriptors`(mol, *args, **kwargs)

    calculates all descriptors for a given molecule

    Arguments

    > - mol: the molecule to be used

    Returns
      a tuple of all descriptor values
  `GetDescriptorFuncs`()

    returns a tuple of the functions used to generate this calculator’s descriptors

  `GetDescriptorNames`()

    returns a tuple of the names of the descriptors this calculator generates

  `GetDescriptorSummaries`()

    returns a tuple of summaries for the descriptors this calculator generates

  `GetDescriptorVersions`()

    returns a tuple of the versions of the descriptor calculators

  `SaveState`(fileName)

    Writes this calculator off to a file so that it can be easily loaded later

    Arguments

    > - fileName: the name of the file to be written