submit_solubility_workflow
Predict solubility (log S) of molecules in multiple solvents at various temperatures using machine learning models via Rowan's computational chemistry platform.
Instructions
Submit a solubility prediction workflow using Rowan v2 API.
Args: initial_smiles: SMILES string of the molecule for solubility prediction solvents: JSON string list of solvents as SMILES or names (e.g., '["water", "ethanol", "CCO"]'). Empty string uses defaults temperatures: JSON string list of temperatures in Kelvin (e.g., '[298.15, 310.15]'). Empty string uses default range name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Predicts solubility (log S) of a molecule in multiple solvents at various temperatures using machine learning models.
Returns: Workflow object representing the submitted workflow
Example: # Basic solubility prediction result = submit_solubility_workflow( initial_smiles="CC(=O)Nc1ccc(O)cc1", solvents='["water", "ethanol"]', temperatures='[298.15, 310.15]' )
# With SMILES solvents
result = submit_solubility_workflow(
initial_smiles="CC(=O)O",
solvents='["O", "CCO", "CCCCCC"]',
temperatures='[273.15, 298.15, 323.15]'
)This workflow can take 5 minutes to complete.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_smiles | Yes | SMILES string of the molecule for solubility prediction | |
| solvents | No | JSON string list of solvents as SMILES or names (e.g., '["water", "ethanol", "CCO"]'). Empty string uses defaults | |
| temperatures | No | JSON string list of temperatures in Kelvin (e.g., '[298.15, 310.15]'). Empty string uses default range | |
| name | No | Workflow name for identification and tracking | Solubility Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |