drugforge.alchemy.alchemize.compute_clusters

drugforge.alchemy.alchemize.compute_clusters(ligands: list[Ligand], outsider_number: int, console=None)

Clusters ligands into Bajorath-Murcko scaffolds

Args:

ligands (list[Ligand]): Ligand objects to cluster outsider_number (int): Number of ligands to consider as outsiders console: Rich console object for logging

Returns:

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