Hi Amy, On Tue, Feb 6, 2024 at 8:20 PM He, Amy <he.1...@buckeyemail.osu.edu> wrote:
> > > Emre, great to hear from you. I also just wanted to say that not all > entries in ZINC can be transformed into 3D structures. We encountered a > couple of instances where the annotated stereo is nonphysical, especially > at closely-spaced stereo centers in small cycles. I had thought to design a > check to capture these instances, but eventually I just gave up and > discarded the entries because no other available methods (including ETKDG) > or software can build 3D structures for 3D calculations. It would still be > helpful to consider a check even for 2D calculations. > > Yeah, this is a difficult one. It would be nice to have a check to catch at least the "simple" cases like these cage structures where there's only one possible relative stereo possible, but I haven't managed to find it yet. -greg
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