chembl-gen-check 0.0.2

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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.

Usage example

from chembl_gen_check import Checker()

checker = Checker()

smiles = "CC(=O)Oc1ccccc1C(=O)O"

checker.check_scaffold(smiles) # Using scaffolds found in ChEMBL
checker.check_ring_systems(smiles) # Using ring systems found in ChEMBL
checker.check_lacan(smiles) # Profile generated using ChEMBL
checker.check_structural_alerts(smiles) # 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.