Double-Ended TS Search

Double-ended TS search workflow - find transition states between reactant and product.

ReactionPathPoint dataclass

ReactionPathPoint(distance: float, calculation_uuid: str | None, calculation: Calculation | None = None)

Point along the reaction path.

Attributes:

Name	Type	Description
distance	float	distance along the reaction path
calculation_uuid	str | None	UUID of the calculation at this point
calculation	Calculation | None	populated by get_path_calculations(), None otherwise

DoubleEndedTSSearchResult dataclass

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

Bases: WorkflowResult

Result from a double-ended transition state search workflow.

ts_guess_calculation_uuid property

ts_guess_calculation_uuid: str | None

UUID of the transition state guess calculation.

ts_guess_calculation property

ts_guess_calculation: Calculation | None

The transition state guess Calculation with full molecule data (lazily fetched).

ts_molecule property

ts_molecule: Molecule | None

The transition state molecule.

ts_energy property

ts_energy: float | None

Energy of the transition state (Hartree).

forward_path property

forward_path: list[ReactionPathPoint]

Reaction path points from reactant to TS.

backward_path property

backward_path: list[ReactionPathPoint]

Reaction path points from product to TS.

get_path_calculations

get_path_calculations() -> list[ReactionPathPoint]

Fetch all path point calculations, sorted by distance.

Combines forward (reactant → TS) and backward (product → TS) points, sorted by distance, each with its Calculation populated. Results are cached after the first call.

Note

Makes one API call per path point on first access.

Returns:

Type	Description
list[ReactionPathPoint]	list of ReactionPathPoints with calculations populated, sorted by distance

get_path_energies

get_path_energies(relative: bool = False) -> list[float]

Get energies along the reaction path, sorted by distance.

Parameters:

Name	Type	Description	Default
relative	bool	return relative energies in kcal/mol (relative to the lowest energy point). If False (default), return absolute energies in Hartree	False

Returns:

Type	Description
list[float]	list of energies along the reaction path

submit_double_ended_ts_search_workflow

submit_double_ended_ts_search_workflow(reactant: StructureInput, product: StructureInput, calculation_settings: Settings | dict[str, Any] | None = None, search_settings: StringMethodSettings | NEBSettings | dict[str, Any] | None = None, optimize_inputs: bool = True, optimize_ts: bool = True, name: str = 'Double-Ended TS Search 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[DoubleEndedTSSearchResult]

Submits a double-ended transition state search workflow to the API.

Parameters:

Name	Type	Description	Default
reactant	StructureInput	reactant Molecule	required
product	StructureInput	product Molecule	required
calculation_settings	Settings | dict[str, Any] | None	settings to use for calculations. Defaults to omol25_conserving_s	None
search_settings	StringMethodSettings | NEBSettings | dict[str, Any] | None	settings for the transition state search; resolves to FSM	None
optimize_inputs	bool	whether to optimize the reactant and product before the search	True
optimize_ts	bool	whether to optimize the found transition state	True
name	str	name of the workflow	'Double-Ended TS Search 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[DoubleEndedTSSearchResult]	submitted workflow