Hi Tim, also not a solution within RDKit, but maybe of help: The CSD Python API has a lot of functions around hbonds:
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/molecule_api.html?highlight=hbond#ccdc.molecule.Molecule.hbonds Hope this helps, Andy On Mon, Sep 7, 2020 at 3:07 PM 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 > -- *Dr. Andreas Tosstorff* *Post Doctorate Scientist* *Computer Aided Drug Design | Roche Pharma Research and Early Development**F. Hoffmann-La Roche Ltd* | Bldg. 92.3.88 | Grenzacherstrasse 124 | CH-4070 Basel | Switzerland Tel +41 (0) 61 68 20 867 *Doing now what patients need next*
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