molecule_lookup
Convert chemical names and identifiers to SMILES strings for molecular workflows using the Chemical Identifier Resolver.
Instructions
Convert molecule names to SMILES using Chemical Identifier Resolver (CIR).
Args: molecule_name: Common name, IUPAC name, or CAS number of molecule (e.g., 'aspirin', 'caffeine', '50-78-2') fallback_to_input: If lookup fails, return the input string assuming it might be SMILES
This tool enables natural language input for molecules by converting common names, IUPAC names, CAS numbers, and other identifiers to SMILES strings that can be used with Rowan workflows.
Supported Input Types:
Common names: 'aspirin', 'caffeine', 'benzene', 'glucose'
IUPAC names: '2-acetoxybenzoic acid', '1,3,7-trimethylpurine-2,6-dione'
CAS numbers: '50-78-2' (aspirin), '58-08-2' (caffeine)
InChI strings
Already valid SMILES (will be validated)
Returns: SMILES string if successful, error message if not found
Examples: # Common drug name result = molecule_lookup("aspirin") # Returns: "CC(=O)Oc1ccccc1C(=O)O"
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| molecule_name | Yes | Common name, IUPAC name, or CAS number of molecule (e.g., 'aspirin', 'caffeine', '50-78-2') | |
| fallback_to_input | No | If lookup fails, return the input string assuming it might be SMILES |