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