On 29/09/16 15:12, Marco Stenta wrote: > Dear Colleagues, > I am working on intramolecular hydrogen bonds, formed between > donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper: > Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601. > > I will use SMARTS and RDKIT to identify and classify IMHB. > > I see from documentation how to identify atoms that are members of a > ring, how can I identify if two atoms are member of the same ring?
I don't use Python, but you might like to check out rings = GetRingInfo(mol) http://www.rdkit.org/Python_Docs/rdkit.Chem.rdchem.Mol-class.html The documentation says: Returns the number of molecule's RingInfo object. This may be true, but I doubt it. The C++ function returns a vector of vector of atom indices and I suspect that the python version does too (or the python equivalent). Paul. ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
