/Chem_Features

Python file to generate various features and molecular descriptors using RDKit and MayachemTools.

Primary LanguagePython

Chem_Features

Python file to generate various features and molecular descriptors using RDKit and MayachemTools.

USAGE:

python generate_fp_and_descriptors.py test.csv molecule_descriptors
(python file)     (testfile containing "Smiles" and "Label") (name of fp/descriptors)