chembl-gen-check 0.0.4

Simple package that performs basic molecular structural sanity checks

chembl_gen_check

chembl_gen_check is a simple tool that perfoms basic structural sanity checks that can be used as filters or components in a multi-objective optimisation as part of a generative model.

Installation

pip install chembl-gen-check

Usage example

from chembl_gen_check import Checker

checker = Checker()
checker.load_smiles("CC(=O)Oc1ccccc1C(=O)O")

checker.check_scaffold() # Using scaffolds found in ChEMBL
checker.check_skeleton() # Using skeletons (generic scaffolds) found in ChEMBL
checker.check_ring_systems() # Using ring systems found in ChEMBL
checker.check_lacan() # Profile generated using ChEMBL
checker.check_structural_alerts() # ChEMBL set

Code to extract ring systems adapted from: W Patrick Walters. useful_rdkit_utils

Code to calculate LACAN scores adapted from: Dehaen, W. LACAN. https://github.com/dehaenw/lacan/

Using molbloom filters for ChEMBL scaffolds and ring systems matching.