rdkit.ML.Descriptors.MoleculeDescriptors module — The RDKit 2025.09.6 documentation

# rdkit.ML.Descriptors.MoleculeDescriptors module

Various bits and pieces for calculating Molecular descriptors

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

  Bases: `DescriptorCalculator`

  used for calculating descriptors for molecules

  Constructor

  Arguments

  > - simpleList: list of simple descriptors to be calculated

  >     (see below for format)

  Note

  > - format of simpleList:

  >   > a list of strings which are functions in the rdkit.Chem.Descriptors module

  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