Membrane Permeability

Membrane permeability workflow - predict membrane permeability.

MembranePermeabilityResult dataclass

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

Bases: WorkflowResult

Result from a membrane-permeability workflow.

caco2_p_app property

caco2_p_app: float | None

Caco-2 apparent permeability (cm/s).

caco2_log_p property

caco2_log_p: float | None

Caco-2 log permeability.

blm_log_p property

blm_log_p: float | None

Black lipid membrane log permeability.

pampa_log_p property

pampa_log_p: float | None

PAMPA log permeability.

plasma_log_p property

plasma_log_p: float | None

Plasma membrane log permeability.

bbb_log_p property

bbb_log_p: float | None

Blood-brain barrier log permeability.

energy_profile property

energy_profile: list[tuple[float, float]]

Energy profile across the membrane as (position (A), energy (kcal/mol)) pairs.

submit_membrane_permeability_workflow

submit_membrane_permeability_workflow(
    initial_molecule: StructureInput | SMILES,
    method: Literal["gnn-mtl", "pypermm"] = "gnn-mtl",
    name: str = "Membrane Permeability 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 membrane-permeability workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput | SMILES	Molecule used in the workflow.	required
method	Literal['gnn-mtl', 'pypermm']	Method used to compute membrane permeability.	'gnn-mtl'
name	str	Name of the workflow.	'Membrane Permeability Workflow'
folder_uuid	str | None	UUID of the folder to store 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.