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

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	Whether or not to automatically detect protonation site. If True, every basic site will be protonated and values returned for the most stable.	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	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.