Fukui

Fukui workflow - calculate Fukui indices for reactivity prediction.

FukuiResult dataclass

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

Bases: WorkflowResult

Result from a Fukui index workflow.

global_electrophilicity_index property

global_electrophilicity_index: float | None

Global electrophilicity index.

fukui_positive property

fukui_positive: list[float] | None

Fukui f+ indices (electrophilic attack susceptibility).

fukui_negative property

fukui_negative: list[float] | None

Fukui f- indices (nucleophilic attack susceptibility).

fukui_zero property

fukui_zero: list[float] | None

Fukui f0 indices (radical attack susceptibility).

submit_fukui_workflow

submit_fukui_workflow(initial_molecule: StructureInput, optimization_method: str = 'gfn2_xtb', fukui_method: str = 'gfn1_xtb', solvent_settings: dict[str, str] | None = None, name: str = 'Fukui 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[FukuiResult]

Submits a Fukui workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule to calculate the Fukui indices of	required
optimization_method	str	method to use for the optimization	'gfn2_xtb'
fukui_method	str	method to use for the Fukui calculation	'gfn1_xtb'
solvent_settings	dict[str, str] | None	optional implicit solvent for the Fukui calculation. A dict with two keys: "solvent": solvent name string (e.g. "water", "dichloromethane", "dmso"). See rowan.Solvent for all valid values. "model": solvation model (e.g. "alpb", "gbsa", "cpcmx" for xTB; "cpcm", "pcm" for DFT). Must be compatible with the engine for the chosen method Example: solvent_settings={"solvent": "water", "model": "alpb"}	None
name	str	name of the workflow	'Fukui 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[FukuiResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails