Strain

Strain workflow - calculate molecular strain energy.

StrainResult dataclass

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

Bases: WorkflowResult

Result from a strain workflow.

strain property

strain: float | None

Computed strain energy (kcal/mol).

conformer_uuids property

conformer_uuids: list[str | None]

UUIDs of conformer calculations.

constrained_optimization_uuid property

constrained_optimization_uuid: str | None

UUID of the constrained optimization calculation.

messages property

messages: list[Message]

Any messages or warnings from the workflow.

constrained_optimization property

constrained_optimization: Calculation | None

The constrained optimization calculation.

conformers property

conformers: list[Calculation]

All conformer calculations.

Note

Makes one API call per conformer on first access. Results are cached. Call clear_cache() to refresh.

conformer_energies property

conformer_energies: list[float | None]

Energies for all conformers (Hartree).

conformer_molecules property

conformer_molecules: list[Molecule]

Molecule objects for all conformers.

get_boltzmann_weights

get_boltzmann_weights(temperature: float = 300.0) -> list[float]

Compute Boltzmann weights for conformers.

Parameters:

Name	Type	Description	Default
temperature	float	temperature in Kelvin (default: 300K)	300.0

Returns:

Type	Description
list[float]	list of weights (sum to 1.0), excluding failed conformers

submit_strain_workflow

submit_strain_workflow(initial_molecule: StructureInput, harmonic_constraint_spring_constant: float = 5.0, constrain_hydrogens: bool = False, conf_gen_settings: ConformerGenSettingsUnion | None = None, multistage_opt_settings: MultiStageOptSettings | None = None, name: str = 'Strain 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[StrainResult]

Submits a strain workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule to calculate strain for	required
harmonic_constraint_spring_constant	float	spring constant for harmonic constraints (kcal/mol/A). Default 5.0	5.0
constrain_hydrogens	bool	whether to constrain hydrogen positions. Default False	False
conf_gen_settings	ConformerGenSettingsUnion | None	conformer generation settings. Defaults to OpenConf with max 200 conformers	None
multistage_opt_settings	MultiStageOptSettings | None	optimization settings for conformer ranking. Defaults to GFN2-xTB optimization in water (ALPB) with a g-xTB singlepoint in water (CPCMx)	None
name	str	name of the workflow	'Strain 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[StrainResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails