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[RedoxPotentialResult]

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	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[RedoxPotentialResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails