"""
Rowan v2 API: ADMET Workflow
Predict absorption, distribution, metabolism, excretion, and toxicity properties.
"""
from typing import Annotated
import rowan
def submit_admet_workflow(
initial_molecule: Annotated[str, "SMILES string of the molecule for ADMET property prediction"],
name: Annotated[str, "Workflow name for identification and tracking"] = "ADMET 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 an ADMET workflow to predict drug-like properties using ADMET-AI.
Args:
initial_molecule: SMILES string representing the molecule
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.
ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions help assess
drug-likeness and pharmacokinetic properties of molecules early in the drug discovery process.
Uses the ADMET-AI model to predict various pharmacokinetic properties automatically.
Returns:
Workflow object representing the submitted workflow
Examples:
# Predict ADMET properties for aspirin
result = submit_admet_workflow(
initial_molecule="CC(=O)Nc1ccc(O)cc1",
name="Aspirin ADMET"
)
# Predict ADMET properties for caffeine
result = submit_admet_workflow(
initial_molecule="CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
name="Caffeine ADMET"
)
"""
import logging
logger = logging.getLogger(__name__)
# Strip whitespace from SMILES
initial_molecule = initial_molecule.strip()
# Submit the workflow using initial_smiles (ADMET workflow requirement)
# ADMET workflow REQUIRES workflow_data={} even if empty (cannot be None)
logger.info(f"Submitting ADMET workflow: {name}")
workflow = rowan.submit_workflow(
workflow_type="admet",
initial_smiles=initial_molecule, # ADMET uses initial_smiles, not initial_molecule
workflow_data={}, # Required to be empty dict, not None
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
workflow.update(public=True)
logger.info(f"ADMET workflow submitted with UUID: {workflow.uuid}")
return workflow
