Yes, Naruki and I were running into confusion when using these classes for the distance geometry implementation.
The key challenge is that we'd want to save the expected stereo configuration around atoms and bonds - and then when generating 3D coordinates, test to see if the generated configurations match the expected ones. I think we can probably go through the code and examine, but if you have suggestions on how to save the expected configs for future comparison, that would be great. -Geoff > On Feb 5, 2020, at 4:30 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > > Hi there, > > I've been very slowly pulling together some docs on using the API for stereo. > I remember someone on the list a few months back discussing difficulties with > this part of the library - if anyone has any particular examples they'd like > me to discuss, this would be a good time to mention them. > > Progress so far: > https://github.com/baoilleach/documentation/blob/stereo/Stereochemistry/stereo.rst > > <https://github.com/baoilleach/documentation/blob/stereo/Stereochemistry/stereo.rst> > > Regards, > - Noel > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel
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