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[DescriptorsResult]

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	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[DescriptorsResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails