Ion Mobility

Ion-mobility workflow - predict collision cross sections.

IonMobilityResult dataclass

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

Bases: WorkflowResult

Result from an ion-mobility workflow.

average_ccs property

average_ccs: float | None

Average collision cross section (Angstrom^2).

average_ccs_stdev property

average_ccs_stdev: float | None

Uncertainty in average CCS.

conformer_ccs property

conformer_ccs: list[float]

Collision cross section per conformer (Angstrom^2).

boltzmann_weights property

boltzmann_weights: list[float]

Boltzmann weights for conformers.

submit_ion_mobility_workflow

submit_ion_mobility_workflow(initial_molecule: StructureInput, temperature: float = 300, protonate: bool = False, do_csearch: bool = True, do_optimization: bool = True, name: str = 'Ion-Mobility 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[IonMobilityResult]

Submits an ion-mobility workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule used in the scan	required
temperature	float	temperature at which to predict CCS values (K)	300
protonate	bool	protonate each basic site and return values for the most stable form	False
do_csearch	bool	whether to perform a conformational search on the molecule. Requires do_optimization	True
do_optimization	bool	whether to perform an optimization on the molecule	True
name	str	name of the workflow	'Ion-Mobility 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[IonMobilityResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails