schrodinger.application.transforms.dock module

class schrodinger.application.transforms.dock.Dock(grid_path: pathlib.Path, ref_ligand_path: Optional[pathlib.Path] = None, in_path: Optional[pathlib.Path] = None, poses_per_lig: int = 1, input_overrides: Optional[Dict] = None)

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that docks the input molecules using Glide. The output molecules are tagged with either ‘dockable’ or ‘poses’.

Outputs tagged with ‘dockable’ are the input molecules that were successfully docked. Outputs tagged with ‘poses’ are the docked poses of the input molecules that successfully docked.

To be used with either Mol or Structure pcollections.

DOCKABLE_TAG: str = 'dockable'

POSES_TAG: str = 'poses'

static Dockable(*args, **kwargs)

A PTransform that docks the input molecules using Glide. The output molecules are the input molecules that successfully docked.

static Poses(*args, **kwargs)

A PTransform that docks the input molecules using Glide. The output molecules are the poses of the input molecules that successfully docked.

__init__(grid_path: pathlib.Path, ref_ligand_path: Optional[pathlib.Path] = None, in_path: Optional[pathlib.Path] = None, poses_per_lig: int = 1, input_overrides: Optional[Dict] = None)

expand(pcoll)