README.md

CATS2D: CATS2D descriptor generator with RDKit

rdkit_cats2d

• Original work
  • http://www.rguha.net/code/python/cats2d.py
  • https://github.com/arthuc01/RDKit-Cats2D

Requirements

• RDKit
• Numpy

Install CATS2D

git clone https://github.com/iwatobipen/CATS2D.git
cd CATS2D
pip install -e .

Usage

from rdkit import Chem
from cats2d.rd_cats2d import CATS2D
cats = CATS2D()
mol = Chem.MolFromSmiles('COCC')
cats.getCATs2D(mol)