ADMET

ADMET workflow - Absorption, Distribution, Metabolism, Excretion, and Toxicity.

ADMETResult dataclass

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

Bases: WorkflowResult

Result from an ADMET workflow.

properties property

properties: dict[str, float | int] | None

ADMET properties (molecular weight, logP, TPSA, etc.).

submit_admet_workflow

submit_admet_workflow(
    initial_smiles: SMILES,
    name: str = "ADMET 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 an ADMET workflow to predict drug-likeness properties.

Parameters:

Name	Type	Description	Default
initial_smiles	SMILES	Molecule to calculate ADMET properties for. Accepts a SMILES string or any molecule type (RowanMolecule, stjames.Molecule, RDKit Mol, or dict). The molecule must have a SMILES string associated with it, as ADMET models are 2D/SMILES-based and do not use 3D coordinates.	required
name	str	Name of the workflow.	'ADMET 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
ValueError	If the molecule has no SMILES associated with it.
requests.HTTPError	if the request to the API fails.