"""
Rowan v2 API: Solubility Workflow
Predict molecular solubility in various solvents at different temperatures.
"""
from typing import List, Annotated
import rowan
import json
def submit_solubility_workflow(
initial_smiles: Annotated[str, "SMILES string of the molecule for solubility prediction"],
solvents: Annotated[str, "JSON string list of solvents as SMILES or names (e.g., '[\"water\", \"ethanol\", \"CCO\"]'). Empty string uses defaults"] = "",
temperatures: Annotated[str, "JSON string list of temperatures in Kelvin (e.g., '[298.15, 310.15]'). Empty string uses default range"] = "",
name: Annotated[str, "Workflow name for identification and tracking"] = "Solubility Workflow",
folder_uuid: Annotated[str, "UUID of folder to organize this workflow. Empty string uses default folder"] = "",
max_credits: Annotated[int, "Maximum credits to spend on this calculation. 0 for no limit"] = 0
):
"""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.
"""
# Parse solvents parameter - handle string input
parsed_solvents = None
if solvents:
# Handle various string formats
solvents = solvents.strip()
if solvents.startswith('[') and solvents.endswith(']'):
# JSON array format like '["water", "ethanol"]'
try:
parsed_solvents = json.loads(solvents)
except (json.JSONDecodeError, ValueError):
# Failed to parse as JSON, try as comma-separated
solvents = solvents.strip('[]').replace('"', '').replace("'", "")
parsed_solvents = [s.strip() for s in solvents.split(',') if s.strip()]
elif ',' in solvents:
# Comma-separated format like 'water, ethanol'
parsed_solvents = [s.strip() for s in solvents.split(',') if s.strip()]
else:
# Single solvent as string like 'water'
parsed_solvents = [solvents]
# Convert solvent names to SMILES if needed
solvent_name_to_smiles = {
'water': 'O',
'ethanol': 'CCO',
'dmso': 'CS(=O)C',
'acetone': 'CC(=O)C',
'methanol': 'CO',
'chloroform': 'C(Cl)(Cl)Cl',
'dichloromethane': 'C(Cl)Cl',
'toluene': 'Cc1ccccc1',
'benzene': 'c1ccccc1',
'hexane': 'CCCCCC',
'ether': 'CCOCC',
'diethyl ether': 'CCOCC',
'thf': 'C1CCOC1',
'tetrahydrofuran': 'C1CCOC1',
'dioxane': 'C1COCCO1',
'acetonitrile': 'CC#N',
'pyridine': 'c1ccncc1'
}
converted_solvents = []
for solvent in parsed_solvents:
solvent_lower = solvent.lower().strip()
if solvent_lower in solvent_name_to_smiles:
converted_solvents.append(solvent_name_to_smiles[solvent_lower])
else:
# Assume it's already a SMILES string or use as-is
converted_solvents.append(solvent)
parsed_solvents = converted_solvents
# Validate the final solvent SMILES to catch issues early
try:
from rdkit import Chem
for i, solvent_smiles in enumerate(parsed_solvents):
mol = Chem.MolFromSmiles(solvent_smiles)
if mol is None:
raise ValueError(f"Invalid solvent SMILES: '{solvent_smiles}' at position {i}")
except ImportError:
# RDKit not available for validation, proceed anyway
pass
# Parse temperatures parameter - handle string input
parsed_temperatures = None
if temperatures:
# Handle various string formats
temperatures = temperatures.strip()
if temperatures.startswith('[') and temperatures.endswith(']'):
# JSON array format like '[298.15, 310.15]'
try:
parsed_temperatures = json.loads(temperatures)
except (json.JSONDecodeError, ValueError):
# Failed to parse as JSON, try as comma-separated
temperatures = temperatures.strip('[]').replace('"', '').replace("'", "")
parsed_temperatures = [float(t.strip()) for t in temperatures.split(',') if t.strip()]
elif ',' in temperatures:
# Comma-separated format like '298.15, 310.15'
parsed_temperatures = [float(t.strip()) for t in temperatures.split(',') if t.strip()]
else:
# Single temperature as string like '298.15'
parsed_temperatures = [float(temperatures)]
# Validate the main SMILES string early to catch issues
try:
from rdkit import Chem
mol = Chem.MolFromSmiles(initial_smiles)
if mol is None:
raise ValueError(f"Invalid initial SMILES: '{initial_smiles}'")
except ImportError:
# RDKit not available for validation, proceed anyway
pass
try:
result = rowan.submit_solubility_workflow(
initial_smiles=initial_smiles,
solvents=parsed_solvents,
temperatures=parsed_temperatures,
name=name,
folder_uuid=folder_uuid if folder_uuid else None,
max_credits=max_credits if max_credits > 0 else None
)
# Make workflow publicly viewable
result.update(public=True)
return result
except Exception as e:
# Re-raise the exception so MCP can handle it
raise
