pKa

pKa workflow - predict acid/base dissociation constants.

pKaMicrostate `dataclass`

pKaMicrostate(
    atom_index: int,
    pka: float,
    smiles: str | None = None,
    delta_g: float | None = None,
    uncertainty: float | None = None,
)

Microstate from a pKa calculation.

Available fields depend on the pKa method used. 3D structure-based methods (aimnet2_wagen2024, gxtb_wagen2026) populate delta_g. SMILES-based methods (chemprop_nevolianis2025, starling) populate smiles; chemprop_nevolianis2025 also populates uncertainty.

Parameters:

Name	Type	Description	Default
`atom_index`	`int`	Index of the protonation site atom.	required
`pka`	`float`	Predicted pKa value.	required
`smiles`	`str \| None`	SMILES of the microstate (SMILES-based methods only).	`None`
`delta_g`	`float \| None`	Free energy of (de)protonation in kcal/mol (3D structure-based methods only).	`None`
`uncertainty`	`float \| None`	Prediction uncertainty (chemprop_nevolianis2025 only).	`None`

pKaResult `dataclass`

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

Bases: WorkflowResult

Result from a pKa workflow.

strongest_acid `property`

strongest_acid: float | None

Strongest acidic site pKa value.

strongest_base `property`

strongest_base: float | None

Strongest basic site pKa value.

conjugate_acids `property`

conjugate_acids: list[pKaMicrostate]

List of conjugate acid microstates with pKa values.

conjugate_bases `property`

conjugate_bases: list[pKaMicrostate]

List of conjugate base microstates with pKa values.

structures `property`

structures: list[Calculation]

Optimized structure calculations (lazily fetched).

Only available for 3D structure-based methods (aimnet2_wagen2024, gxtb_wagen2026).

.. note:: Makes one API call per structure on first access. Results are cached. Call clear_cache() to refresh.

Raises:

Type	Description
`ValueError`	If method is SMILES-based (chemprop_nevolianis2025, starling).

submit_pka_workflow

submit_pka_workflow(
    initial_molecule: StructureInput | SMILES,
    pka_range: tuple[int, int] = (2, 12),
    method: Literal[
        "aimnet2_wagen2024",
        "gxtb_wagen2026",
        "chemprop_nevolianis2025",
        "starling",
    ] = "gxtb_wagen2026",
    solvent: SolventInput = "water",
    deprotonate_elements: list[int] | None = None,
    protonate_elements: list[int] | None = None,
    mode: Mode = Mode.CAREFUL,
    name: str = "pKa 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 pKa workflow to the API.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput \| SMILES`	Molecule to calculate pKa for. Accepts Molecule, stjames.Molecule, RDKit Mol, dict, or SMILES string.	required
`pka_range`	`tuple[int, int]`	Range of pKa values to calculate.	`(2, 12)`
`method`	`Literal['aimnet2_wagen2024', 'gxtb_wagen2026', 'chemprop_nevolianis2025', 'starling']`	Algorithm used to compute pKa values: - `aimnet2_wagen2024`: AIMNet2-based; requires 3D structure; water only. - `gxtb_wagen2026`: g-xTB-based; requires 3D structure; water only; full periodic table. - `chemprop_nevolianis2025`: Chemprop-based; requires SMILES; several solvents supported. - `starling`: SMILES-based; water only.	`'gxtb_wagen2026'`
`solvent`	`SolventInput`	Solvent in which pKa values will be computed.	`'water'`
`deprotonate_elements`	`list[int] \| None`	Elements to deprotonate (atomic numbers).	`None`
`protonate_elements`	`list[int] \| None`	Elements to protonate (atomic numbers).	`None`
`mode`	`Mode`	Mode to run the calculation in.	`CAREFUL`
`name`	`str`	Name of the workflow.	`'pKa 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
`ValueError`	If method/input type mismatch, or chemprop used with protonate_elements.
`requests.HTTPError`	if the request to the API fails.

pKa

pKaMicrostate dataclass

pKaResult dataclass

strongest_acid property

strongest_base property

conjugate_acids property

conjugate_bases property

structures property