LogP
Available methods include the default Chemprop model, Crippen, and the higher-cost
method="cosmors" conformer-ensemble calculation.
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.
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[LogPResult]
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
|
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[LogPResult]
|
submitted workflow |
Raises:
| Type | Description |
|---|---|
ValueError
|
molecule has no SMILES associated with it |
HTTPStatusError
|
request to the API fails |