Solubility

Solubility workflow - predict molecular solubility in various solvents.

SolubilityValue dataclass

SolubilityValue(
    temperature: float,
    solubility: float,
    uncertainty: float | None = None,
)

Solubility measurement at a specific temperature.

Parameters:

Name	Type	Description	Default
temperature	float	Temperature in Kelvin.	required
solubility	float	Solubility in log(mol/L).	required
uncertainty	float | None	Uncertainty in the solubility prediction.	None

SolubilityEntry dataclass

SolubilityEntry(
    solvent: str, values: tuple[SolubilityValue, ...]
)

Solubility results for a single solvent.

Parameters:

Name	Type	Description	Default
solvent	str	Solvent SMILES.	required
values	tuple[SolubilityValue, ...]	Solubility values at each temperature.	required

SolubilityResult dataclass

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

Bases: WorkflowResult

Result from an aqueous-solubility workflow.

solubilities property

solubilities: list[SolubilityEntry]

Solubility results per solvent, with each value paired to its temperature.

submit_solubility_workflow

submit_solubility_workflow(
    initial_smiles: SMILES,
    method: Literal[
        "fastsolv", "kingfisher", "esol"
    ] = "fastsolv",
    solvents: list[str] | None = None,
    temperatures: list[float] | None = None,
    name: str = "Solubility 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 solubility workflow to the API.

Parameters:

Name	Type	Description	Default
initial_smiles	SMILES	Molecule to calculate solubility 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 solubility models are 2D/SMILES-based and do not use 3D coordinates.	required
method	Literal['fastsolv', 'kingfisher', 'esol']	Solubility prediction method: - "fastsolv": ML-based solid solubility. Supports arbitrary solvents and temperatures. - "kingfisher": ML-based aqueous solubility. Water only, 298.15K only. - "esol": ESOL regression for aqueous solubility. Water only, 298.15K only.	'fastsolv'
solvents	list[str] | None	List of solvent names or SMILES. Common names like "ethanol", "water", "thf" are recognized (see COMMON_SOLVENTS). For fastsolv, any solvent SMILES is accepted. For kingfisher/esol, must be ["water"] or ["O"].	None
temperatures	list[float] | None	List of temperatures in Kelvin. For fastsolv, any temperatures. For kingfisher/esol, must be [298.15] (room temperature).	None
name	str	Name of the workflow.	'Solubility 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 the molecule has no SMILES, or solvents/temperatures are incompatible with the method.
requests.HTTPError	If the request to the API fails.

submit_solubility_workflow_group

submit_solubility_workflow_group(
    initial_smileses: list[SMILES],
    method: Literal[
        "fastsolv", "kingfisher", "esol"
    ] = "fastsolv",
    solvents: list[str] | None = None,
    temperatures: list[float] | None = None,
    names: list[str] | None = None,
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
) -> list[Workflow]

Submit a batch of solubility workflows as one submission group.

All molecules use the same method, solvents, and temperatures. A batch may contain up to 5,000 molecules. Each molecule is represented by its own Workflow, and all returned workflows share a submission_group_uuid. Use batch_poll_status() to monitor their UUIDs together and retrieve_workflows() to retrieve their records.

Parameters:

Name	Type	Description	Default
initial_smileses	list[SMILES]	nonempty list of up to 5,000 solute SMILES strings	required
method	Literal['fastsolv', 'kingfisher', 'esol']	solubility prediction method	'fastsolv'
solvents	list[str] | None	solvent names or SMILES strings	None
temperatures	list[float] | None	temperatures in Kelvin	None
names	list[str] | None	optional workflow names; when provided, one per SMILES string	None
folder_uuid	str | None	UUID of the folder in which to store the workflows	None
folder	Folder | None	folder in which to store the workflows	None
max_credits	int | None	maximum credits to use per workflow	None
webhook_url	str | None	URL Rowan will POST to when each workflow completes	None

Returns:

Type	Description
list[Workflow]	submitted workflows in one submission group