drugforge.alchemy.alchemize

Functions

calc_mcs_residuals(mol1, mol2)	Subtract the MCS from two molecules and return the number of heavy atoms remaining after removing the MCS from both
compute_clusters(ligands, outsider_number[, ...])	Clusters ligands into Bajorath-Murcko scaffolds
partial_sanitize(mol)	Does the minimal number of steps for a molecule object to be workable by rdkit; won't throw errors if the mol is funky.
rescue_outsiders(outsiders, ...[, console])	STEP 2: rescue outsiders by attempting to place them into Alchemical clusters (slow) now for every singleton try to find a suitable cluster to add it into
write_clusters(alchemical_clusters, ...[, ...])	Stores clusters to individual SDF files using the clusterfiles prefix variable.