schrodinger.application.transforms.dockers.multi_receptor_dock module

class schrodinger.application.transforms.dockers.multi_receptor_dock.MultiReceptorDockSettings(target_ligand: ~Ligand, template_complex: ~Complex, ligand_asl: str, grid_gen_params: dict = <factory>, docking_params: dict = <factory>)

Bases: object

target_ligand: schrodinger.application.transforms.dockers.types.Ligand

template_complex: schrodinger.application.transforms.dockers.types.Complex

ligand_asl: str

grid_gen_params: dict

docking_params: dict

validate()

__init__(target_ligand: schrodinger.application.transforms.dockers.types.Ligand, template_complex: schrodinger.application.transforms.dockers.types.Complex, ligand_asl: str, grid_gen_params: dict = <factory>, docking_params: dict = <factory>) → None

class schrodinger.application.transforms.dockers.multi_receptor_dock.MultiReceptorDock(settings: Optional[schrodinger.application.transforms.dockers.multi_receptor_dock.MultiReceptorDockSettings] = None, **kwargs)

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that docks the settings’ target_ligand with the input receptors, automatically generating the grid and box parameters based on the template_complex and ligand_asl.

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.multi_receptor_dock.MultiReceptorDockSettings] = None, **kwargs)

expand(receptors)