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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

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

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