schrodinger.application.transforms.dockers.redock module¶

class schrodinger.application.transforms.dockers.redock.ReDockSettings(ligand_asl: str, grid_gen_params: dict = <factory>, docking_params: dict = <factory>)¶

Bases: object

ligand_asl: str¶

grid_gen_params: dict¶

docking_params: dict¶

validate()¶

__init__(ligand_asl: str, grid_gen_params: dict = <factory>, docking_params: dict = <factory>) → None¶

class schrodinger.application.transforms.dockers.redock.ReDock(settings: Optional[schrodinger.application.transforms.dockers.redock.ReDockSettings] = None, **kwargs)¶

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that re-docks the ligand, based on the ligand_asl, in each input complex using Glide and a consensus binding site based on the ligands.

Note the grid_gen_params and docking_params are dictionaries that should not have file paths as values.

__init__(settings: Optional[schrodinger.application.transforms.dockers.redock.ReDockSettings] = None, **kwargs)¶

expand(complexes)¶

class schrodinger.application.transforms.dockers.redock.ExtractLigand(ligand_asl: str)¶

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that extracts the ligand from each input complex based on the ligand_asl.

__init__(ligand_asl: str)¶

expand(complexes)¶