MacropKa

Choose method="starling" (default) or method="starling_ii" when submitting the workflow.

MacropKa workflow - predict macroscopic pKa values.

MacropKaMicrostate dataclass

MacropKaMicrostate(smiles: str, energy: float, charge: int)

A microstate from a macropKa calculation.

MacropKaValue dataclass

MacropKaValue(initial_charge: int, final_charge: int, pka: float)

A macroscopic pKa value.

MacropKaResult dataclass

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

Bases: WorkflowResult

Result from a macropKa workflow.

isoelectric_point property

isoelectric_point: float | None

Isoelectric point (pH units).

solvation_energy property

solvation_energy: float | None

Solvation energy (kcal/mol).

kpuu_probability property

kpuu_probability: float | None

Probability that Kpuu >= 0.3.

microstates property

microstates: list[MacropKaMicrostate]

All microstates.

pka_values property

pka_values: list[MacropKaValue]

Macroscopic pKa values.

microstate_weights_by_ph property

microstate_weights_by_ph: list[tuple[float, list[float]]]

Microstate weights by pH as (pH, weights) pairs.

Each weights list corresponds to the microstates in the same order as the microstates property.

logd_by_ph property

logd_by_ph: list[tuple[float, float]]

Distribution constant by pH as (pH, logD) pairs.

aqueous_solubility_by_ph property

aqueous_solubility_by_ph: list[tuple[float, float]]

Aqueous solubility by pH as (pH, log(S)/L) pairs.

submit_macropka_workflow

submit_macropka_workflow(initial_smiles: SMILES, method: Literal['starling', 'starling_ii'] = 'starling', min_pH: int = 0, max_pH: int = 14, min_charge: int = -2, max_charge: int = 2, compute_solvation_energy: bool = False, compute_aqueous_solubility: bool = True, name: str = 'Macropka 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[MacropKaResult]

Submits a macropKa workflow to the API.

Parameters:

Name	Type	Description	Default
initial_smiles	SMILES	molecule to calculate macroscopic pKa values for. Accepts a SMILES string or any molecule type (RowanMolecule, stjames.Molecule, RDKit Mol, or dict). The molecule must have a SMILES string associated with it, as macropKa models are 2D/SMILES-based and do not use 3D coordinates	required
method	Literal['starling', 'starling_ii']	macroscopic pKa model to use	'starling'
min_pH	int	minimum pH to use in the macropka workflow	0
max_pH	int	maximum pH to use in the macropka workflow	14
min_charge	int	minimum charge to use in the macropka workflow	-2
max_charge	int	maximum charge to use in the macropka workflow	2
compute_solvation_energy	bool	whether to compute the solvation energy	False
compute_aqueous_solubility	bool	whether to compute aqueous solubility for each pH	True
name	str	name of the workflow	'Macropka Workflow'
folder_uuid	str | None	UUID of the folder to store 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[MacropKaResult]	submitted workflow

Raises:

Type	Description
ValueError	molecule has no SMILES associated with it
HTTPStatusError	request to the API fails