Tautomer Search

Pass final_correction="COSMO_RS" to enable the optional higher-cost COSMO-RS correction. The default is no final correction.

Tautomer-search workflow - find tautomeric forms of molecules.

Tautomer dataclass

Tautomer(energy: float, weight: float | None, predicted_relative_energy: float | None, structure_uuids: tuple[str, ...])

Tautomer result.

Attributes:

Name	Type	Description
energy	float	energy in Hartree
weight	float | None	Boltzmann weight (sum to 1.0 across all tautomers), if available
predicted_relative_energy	float | None	relative energy in kcal/mol (relative to lowest energy), if available
structure_uuids	tuple[str, ...]	UUIDs of the structure calculations

TautomerResult dataclass

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

Bases: WorkflowResult

Result from a tautomer-search workflow.

tautomers property

tautomers: list[Tautomer]

List of tautomers with energies and weights.

messages property

messages: list[Message]

Any messages or warnings from the workflow.

best_tautomer property

best_tautomer: Molecule | None

Molecule of the highest Boltzmann-weight tautomer.

molecules property

molecules: list[Molecule]

Molecules for all tautomers.

Note

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

submit_tautomer_search_workflow

submit_tautomer_search_workflow(initial_molecule: StructureInput, conf_gen_settings: ConformerGenSettingsUnion | None = None, multistage_opt_settings: MultiStageOptSettings | None = None, final_correction: Literal['COSMO_RS'] | None = None, screening_window: float = 10.0, name: str = 'Tautomer 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[TautomerResult]

Submits a tautomer-search workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule to find tautomers for	required
conf_gen_settings	ConformerGenSettingsUnion | None	conformer generation settings. Defaults to OpenConf with 20 max conformers	None
multistage_opt_settings	MultiStageOptSettings | None	optimization stages and singlepoint settings describing the method stack. Defaults to AIMNet2/wB97M-D3 optimization with CPCMx(water) singlepoint	None
final_correction	Literal['COSMO_RS'] | None	COSMO_RS adds an additional, more expensive COSMO-RS solvent correction to the final tautomer energies	None
screening_window	float	maximum predicted relative energy retained during initial screening, in kcal/mol	10.0
name	str	name of the workflow	'Tautomer 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[TautomerResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails