Cheminformatics | Skills Pool

Cheminformatics | Skills Pool

# Example: Simple molecular fingerprint
def morgan_fingerprint(molecule, radius=2):
    """Generate Morgan/ECFP fingerprint."""
    # Simplified representation
    return {
        'features': extract_substructures(molecule, radius),
        'bit_vector': encode_as_bits(features),
        'similarity': lambda other: tanimoto_coefficient(features, other)
    }