Descriptors

Descriptors workflow - calculate molecular descriptors.

DescriptorsResult dataclass

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

Bases: WorkflowResult

Result from a descriptors workflow.

descriptors property

descriptors: dict[str, Any] | None

Computed molecular descriptors.

submit_descriptors_workflow

submit_descriptors_workflow(
    initial_molecule: StructureInput,
    solvent: SolventInput = None,
    do_optimization: bool = True,
    name: str = "Descriptors 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 descriptors workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	Molecule to calculate the descriptors of.	required
solvent	SolventInput	Solvent for COSMO descriptor calculation (e.g. "water"). Defaults to None (gas phase). When provided, additional COSMO descriptors are computed.	None
do_optimization	bool	Whether to run GFN2-xTB geometry optimization before computing descriptors.	True
name	str	Name of the workflow.	'Descriptors 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.