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.

Parameters:

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

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,
    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

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	if COSMO_RS, applies an additional, more expensive COSMO-RS solvent correction to the final tautomer energies	None
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	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.