batch_molecule_lookup
Convert multiple molecule names to SMILES strings in batch for workflows or screening, with optional error skipping.
Instructions
Convert multiple molecule names to SMILES in batch.
Args: molecule_names: List of molecule names to convert to SMILES skip_failures: Skip molecules that fail lookup instead of stopping
Useful for preparing multiple molecules for workflows or screening.
Returns: Dictionary mapping input names to SMILES strings (or error messages)
Examples: # Drug screening set result = batch_molecule_lookup([ "aspirin", "ibuprofen", "paracetamol", "caffeine" ]) # Returns: { # "aspirin": "CC(=O)Oc1ccccc1C(=O)O", # "ibuprofen": "CC(C)Cc1ccc(C(C)C(=O)O)cc1", # "paracetamol": "CC(=O)Nc1ccc(O)cc1", # "caffeine": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" # }
# Mixed input types
result = batch_molecule_lookup([
"benzene", # Common name
"50-78-2", # CAS number
"ethanoic acid" # IUPAC name
])Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| molecule_names | Yes | List of molecule names to convert to SMILES | |
| skip_failures | No | Skip molecules that fail lookup instead of stopping |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||