Batch Docking

Batch docking workflow - high-throughput molecular docking.

BatchDockingResult dataclass

BatchDockingResult(
    workflow_data: dict[str, Any],
    workflow_type: str,
    workflow_uuid: str,
    complete: bool = True,
)

Bases: WorkflowResult

Result from a batch-docking workflow.

scores property

scores: dict[str, float | None]

Docking scores indexed by SMILES.

submit_batch_docking_workflow

submit_batch_docking_workflow(
    smiles_list: list[str],
    protein: Protein | ProteinUUID,
    pocket: list[list[float]],
    executable: str = "vina",
    scoring_function: str = "vinardo",
    exhaustiveness: float = 8,
    name: str = "Batch Docking Workflow",
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
    is_draft: bool = False,
) -> Workflow

Submits a batch-docking workflow to the API.

Parameters:

Name	Type	Description	Default
smiles_list	list[str]	SMILES strings to dock.	required
protein	Protein | ProteinUUID	Protein to dock (UUID or Protein object).	required
pocket	list[list[float]]	Binding pocket as [[cx, cy, cz], [sx, sy, sz]] — center (Å) and box size (Å).	required
executable	str	Which docking implementation to use.	'vina'
scoring_function	str	Which docking scoring function to use.	'vinardo'
exhaustiveness	float	Docking exhaustiveness parameter.	8
name	str	Name of the workflow.	'Batch Docking Workflow'
folder_uuid	str | None	UUID of the folder to place the workflow in.	None
folder	Folder | None	Folder object to store the workflow in.	None
max_credits	int | None	Maximum number of credits to use.	None
webhook_url	str | None	URL that Rowan will POST to when the workflow completes.	None
is_draft	bool	If True, submit the workflow as a draft without starting execution.	False

Returns:

Type	Description
Workflow	Workflow object representing the submitted workflow.

Raises:

Type	Description
requests.HTTPError	if the request to the API fails.