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[MembranePermeabilityResult]

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	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[MembranePermeabilityResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails