Hi Tim, I don’t have any code, but if you go to https://github.com/harryjubb/arpeggio and look in config.py there are SMARTS definitions for various interaction types with geometric tests that might help. If you already have a suitable complex, you could just use arpeggio.py to pull out the interactions directly. It doesn’t use RDKit, but an unholy alliance of OpenBabel and Biopython.
HTH, Dave On Mon, 7 Sep 2020 at 14:07, Tim Dudgeon <tdudgeon...@gmail.com> wrote: > Hi RDKitters, > I was wondering whether anyone has any RDKit code that checks on the > geometry of a H-bond. > e.g. once a donor and acceptor are located within a reasonable distance of > each other to check on the angles involved to establish if that is a > reasonable H-bond. > Tim > > > > > _______________________________________________ > > Rdkit-discuss mailing list > > Rdkit-discuss@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > -- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk
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