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.
Attributes:
| Name | Type | Description |
|---|---|---|
sphere_centers |
tuple[tuple[float, float, float], ...]
|
centers of detected spheres, in Å |
sphere_radii |
tuple[float, ...]
|
radii of detected spheres, in Å |
volume |
float
|
pocket volume, in ų |
score |
float
|
druggability/quality score; larger is better |
pocket_center |
tuple[float, float, float]
|
center of axis-aligned bounding box, in Å |
pocket_sides |
tuple[float, float, float]
|
side lengths of axis-aligned bounding box, in Å |
residue_numbers |
tuple[int, ...]
|
residue numbers lining the pocket |
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.
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[PocketDetectionResult]
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
|
destination folder |
None
|
max_credits
|
int | None
|
maximum credits for the workflow |
None
|
webhook_url
|
str | None
|
URL that Rowan will POST to when the workflow completes |
None
|
is_draft
|
bool
|
save as a draft without starting execution |
False
|
Returns:
| Type | Description |
|---|---|
Workflow[PocketDetectionResult]
|
workflow object representing the submitted workflow |
Raises:
| Type | Description |
|---|---|
HTTPStatusError
|
request to the API fails |