Last blog entry the conversion between molecule and fingerprint was briefly touched upon. Now the fingerprints will be used as the basis for a simple attempt to
Fetch the Sherif! I found a fingerprint!
The headline is a bit misleading as it’s not fingerprints of criminals, but chemical fingerprints. Chemical fingerprinting is a way of converting drawn molecules into streams of
The Good, the Bad and the Ugly RDKit molecules
Rdkit is a nice cheminformatics toolkit with python bindings. Wildcard Pharmaceutical Consulting have over the years used it a lot for a couple of different projects in