Skip to main content
Glama

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

TableJSON Schema
NameRequiredDescriptionDefault
molecule_namesYesList of molecule names to convert to SMILES
skip_failuresNoSkip molecules that fail lookup instead of stopping

Latest Blog Posts

MCP directory API

We provide all the information about MCP servers via our MCP API.

curl -X GET 'https://glama.ai/api/mcp/v1/servers/k-yenko/rowan-mcp'

If you have feedback or need assistance with the MCP directory API, please join our Discord server