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? Example: Donor------X-----Y-------Acceptor NCC=O This will match C1CC(NC1)C=O but I would lie to flag if two or more atoms belong to the same ring, as this will impact the capability of IMHB to opne and close. Do you have any suggestion? cheers, Marco
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