Crud, I meant to send this to the discuss list. ---------- Forwarded message ---------- From: Greg Landrum <[email protected]> Date: Wed, Mar 11, 2009 at 7:05 PM Subject: another new feature : Morgan/circular fingerprints To: [email protected]
Dear all, I see that I forgot to mention this when I checked it in: I added the ability to calculate molecular fingerprints generated using the Morgan algorithm, often called circular fingerprints. On the C++ side, the new function is defined in: <GraphMol/Fingerprints/MorganFingerprints.h> >From Python it's accessible using: >>> from rdkit.Chem import rdMolDescriptors >>> rdMolDescriptors.GetMorganFingerprint(mol,4) Where 4 is the radius of the fingerprint to use. This is another opportunity for me to thank my employer for allowing contributions of code I develop at work back to the open-source RDKit. -greg
