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