Redox Potential

Redox potential workflow - calculate oxidation/reduction potentials.

RedoxPotentialResult dataclass

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

Bases: WorkflowResult

Result from a redox-potential workflow.

oxidation_potential property

oxidation_potential: float | None

Oxidation potential in V (vs SHE).

reduction_potential property

reduction_potential: float | None

Reduction potential in V (vs SHE).

neutral_molecule_uuid property

neutral_molecule_uuid: str | None

UUID of the optimized neutral molecule calculation.

cation_molecule_uuid property

cation_molecule_uuid: str | None

UUID of the optimized cation (oxidized) molecule calculation.

anion_molecule_uuid property

anion_molecule_uuid: str | None

UUID of the optimized anion (reduced) molecule calculation.

messages property

messages: list[Message]

Any messages or warnings from the workflow.

get_neutral_molecule

get_neutral_molecule() -> Calculation | None

Fetch the optimized neutral molecule calculation.

get_cation_molecule

get_cation_molecule() -> Calculation | None

Fetch the optimized cation (oxidized) molecule calculation.

get_anion_molecule

get_anion_molecule() -> Calculation | None

Fetch the optimized anion (reduced) molecule calculation.

submit_redox_potential_workflow

submit_redox_potential_workflow(
    initial_molecule: StructureInput,
    reduction: bool = False,
    oxidation: bool = True,
    mode: Mode = Mode.RAPID,
    name: str = "Redox Potential 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 redox-potential workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	Molecule to calculate the redox potential of.	required
reduction	bool	Whether to calculate the reduction potential.	False
oxidation	bool	Whether to calculate the oxidation potential.	True
mode	Mode	Mode to run the calculation in.	RAPID
name	str	Name of the workflow.	'Redox Potential 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.