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LogP

logP workflow - predict the octanol/water partition coefficient.

LogPResult dataclass 

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

Bases: WorkflowResult

Result from a logP workflow.

logp property 

logp: float | None

Predicted octanol/water partition coefficient.

submit_logp_workflow 

submit_logp_workflow(
    initial_smiles: SMILES,
    method: Literal[
        "chemprop_sangster2026", "crippen", "cosmors"
    ] = "chemprop_sangster2026",
    name: str = "LogP 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 logP workflow to the API.

Parameters:

Name Type Description Default
initial_smiles SMILES

Molecule to predict logP 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 this workflow is SMILES-based and does not use 3D coordinates.

 required
method Literal['chemprop_sangster2026', 'crippen', 'cosmors']

logP prediction method: - "chemprop_sangster2026": chemprop v2 D-MPNN trained on experimental octanol/water logP from the Sangster dataset. - "crippen": RDKit implementation of the Wildman-Crippen atom-contribution model. - "cosmors": Boltzmann-weighted COSMO-RS logP over a conformer ensemble.

 'chemprop_sangster2026'
name str

Name of the workflow.

 'LogP Workflow'
folder_uuid str | None

UUID of the folder to store 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 associated with it.
requests.HTTPError

if the request to the API fails.