import frowns.Fingerprint from frowns import Smiles pattern = "CCN" targets = ["CCN", "CCNCC", "c1cccc1CCN", "CC"] pattern_molecule = Smiles.smilin(pattern) pfp = frowns.Fingerprint.generateFingerprint(pattern_molecule) for target in targets: mol = Smiles.smilin(target) molfp = \ frowns.Fingerprint.generateFingerprint(mol) # pfp must be "in" molfp for test to pass if pfp in molfp: print "%s hits target %s"%(pattern, target) else: print "%s does not hit target %s"%(pattern, target)