Extract Descriptors

This module provides the DescriptorsExtractor class for extracting chemical descriptors from molecules using RDKit. The extracted descriptors include various molecular properties such as molecular weight, logP, and more, which are useful in cheminformatics for molecule analysis.

class qsar.gan.extract_descriptors.DescriptorsExtractor

Bases: object

Class for extracting descriptors from molecules.

static extract_descriptors(mols: list) → DataFrame

Extracts descriptors from a list of molecules.

Parameters:

mols (list) – A list of RDKit molecule objects.

Returns:

A DataFrame where each row corresponds to a molecule and each column to a descriptor. The descriptors are computed using the RDKit library.

Return type:

pd.DataFrame