Hi, I've found this message, dated back to 2010:
> https://sourceforge.net/p/rdkit/mailman/message/25494231/ I am looking for ring systems count for a given molecule. Is that possible with RDKit? It seems that OpenEye is having such functionality: > https://docs.eyesopen.com/toolkits/cookbook/python/cheminfo/ringperception.html One concrete example would be: # Diazepam (https://pubchem.ncbi.nlm.nih.gov/compound/diazepam#section=Top) smi = "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3" mol = Chem.MolFromSmiles(smi) assert rdMolDescriptors.CalcNumRings(mol) == 3 assert <some-computation-for-ring-systems> == 2 # Naphthalene smi = "C1=CC=C2C=CC=CC2=C1" mol = Chem.MolFromSmiles(smi) assert rdMolDescriptors.CalcNumRings(mol) == 2 assert <some-computation-for-ring-systems> == 1 Thanks for your time and any help. Regards, christian -- Christian Ribeaud Software Engineer (External) NIBR / WSJ-310.5.17 Novartis Campus CH-4056 Basel ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
