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