drugforge.alchemy.alchemize.rescue_outsiders

drugforge.alchemy.alchemize.rescue_outsiders(outsiders, alchemical_clusters, max_transform, processors: int, console=None) → tuple[dict[str, list[Ligand]], dict[str, list[Ligand]]]

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

Args:

outsiders: dict of str: list of Ligands alchemical_clusters: dict of str: list of RDKit mols max_transform: int processors: int console: Rich console object for logging

Returns:

tuple[dict[str, list[Ligand]], dict[str, list[Ligand]]]: Outsiders and clusters