BatchGridCalculator API

docksuitex.batch_docking.batch_grid_calculator

Batch grid calculation module for DockSuiteX.

BatchGridCalculator

Batch grid box calculation with parallel processing.

Runs :class:GridCalculator on multiple receptor files in parallel. Supports both "blind" and "p2rank" modes.

__init__

__init__(
    inputs: Union[List[Union[str, Path]], str, Path],
    mode: str = "p2rank",
    max_pockets: Optional[int] = None,
    padding: float = GridCalculator.DEFAULT_PADDING,
)

Initialise BatchGridCalculator.

Parameters:

Name	Type	Description	Default
inputs	Union[List[Union[str, Path]], str, Path]	A list of receptor file paths, a directory containing .pdb / .pdbqt files, or a single file path.	required
mode	str	"blind" or "p2rank". Defaults to "p2rank".	'p2rank'
max_pockets	Optional[int]	Maximum pockets to return per receptor in P2Rank mode. None returns all. Ignored in blind mode.	None
padding	float	Bounding-box padding in Å. Defaults to 10.0.	DEFAULT_PADDING

run_all

run_all(
    save_to: Union[str, Path] = "p2rank_outputs",
    cpu: int = (os.cpu_count() or 2) - 1,
) -> Dict[str, List[Dict]]

Run grid calculation for all receptors in parallel.

Parameters:

Name	Type	Description	Default
save_to	Union[str, Path]	Root output directory.	'p2rank_outputs'
cpu	int	Total CPU cores to distribute across workers.	(cpu_count() or 2) - 1

Returns:

Type	Description
Dict[str, List[Dict]]	Dict mapping absolute receptor file path → list[dict].
Dict[str, List[Dict]]	Each dict has keys rank, probability, center,
Dict[str, List[Dict]]	grid_size. Failed receptors are omitted.