MultiVictorPlacement class

class fragmenstein.MultiVictorPlacement(random_seed=None, **victor_init_args)

Bases: object

MultiVictorPlacement is a class to execute multiple times victor.place over the same smile using different seeds. The idea is to be able to do something more like docking for those cases in which the parent hits do not explain an important part of the molecule

__init__(random_seed=None, **victor_init_args)

place(smiles: str, number_runs: int = 10, long_name: str = 'ligand', merging_mode='expansion', atomnames: Dict[int, str] | None = None, custom_map: Dict[str, Dict[int, int]] | None = None, extra_ligand_constraint: str = None)

Places a followup (smiles) into the protein based upon the hits. Obtains number_runs solutions. :param smiles: smiles of followup, optionally covalent (_e.g._ *CC(=O)CCC) :param number_runs: the number of Victor objects to create and place the smiles :param long_name: gets used for filenames so will get corrected :param merging_mode: :param atomnames: an optional dictionary that gets used by Params.from_smiles :param custom_map: see Monster.place :param extra_ligand_constraint: :return:

retrieve_best_victor()

retrieve_scores()