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.

Attributes:

Name	Type	Description
temperature	float	temperature in Kelvin
solubility	float	solubility in log(mol/L)
uncertainty	float | None	uncertainty in the solubility prediction

SolubilityEntry dataclass

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

Solubility results for a single solvent.

Attributes:

Name	Type	Description
solvent	str	solvent SMILES
values	tuple[SolubilityValue, ...]	solubility values at each temperature

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[SolubilityResult]

Submits a solubility workflow to the API.

Parameters:

Name	Type	Description	Default
initial_smiles	SMILES	molecule with SMILES for solubility prediction	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	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[SolubilityResult]	submitted workflow

Raises:

Type	Description
ValueError	molecule has no SMILES, or solvents/temperatures are incompatible with the method
HTTPStatusError	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