rdkit.ML.Descriptors.MoleculeDescriptors module¶

Various bits and pieces for calculating Molecular descriptors

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

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

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