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

# rdkit.ML.Descriptors.Descriptors module

Various bits and pieces for calculating descriptors

class rdkit.ML.Descriptors.Descriptors.DescriptorCalculator(*args, **kwargs)

  Bases: `object`

  abstract base class for descriptor calculators

  Constructor

  CalcDescriptors(what, *args, **kwargs)
  GetDescriptorNames()

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

  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

  ShowDescriptors()

    prints out a list of the descriptors