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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

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

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.