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

  `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