Pocket Detection

Pocket detection workflow - detect potential binding sites on a protein.

Pocket dataclass

Pocket(
    sphere_centers: tuple[tuple[float, float, float], ...],
    sphere_radii: tuple[float, ...],
    volume: float,
    score: float,
    pocket_center: tuple[float, float, float],
    pocket_sides: tuple[float, float, float],
    residue_numbers: tuple[int, ...],
)

A detected binding pocket.

Parameters:

Name	Type	Description	Default
sphere_centers	tuple[tuple[float, float, float], ...]	centers of detected spheres, in Å	required
sphere_radii	tuple[float, ...]	radii of detected spheres, in Å	required
volume	float	pocket volume, in ų	required
score	float	druggability/quality score; larger is better	required
pocket_center	tuple[float, float, float]	center of axis-aligned bounding box, in Å	required
pocket_sides	tuple[float, float, float]	side lengths of axis-aligned bounding box, in Å	required
residue_numbers	tuple[int, ...]	residue numbers lining the pocket	required

PocketDetectionResult dataclass

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

Bases: WorkflowResult

Result from a pocket-detection workflow.

pockets property

pockets: list[Pocket]

Detected pockets, in the order returned by the backend.

submit_pocket_detection_workflow

submit_pocket_detection_workflow(
    protein: Protein | ProteinUUID,
    merge_distance: float = 1.75,
    name: str = "Pocket Detection 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 pocket-detection workflow to the API.

Parameters:

Name	Type	Description	Default
protein	Protein | ProteinUUID	protein to analyze. Can be a UUID or a Protein object.	required
merge_distance	float	distance for merging pocket spheres, in Å	1.75
name	str	name of the workflow	'Pocket Detection 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 for the workflow	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