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In OpenMM/OpenFF optimisers, handle define_stereo flag. #182

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andrewtarzia opened this issue Jul 31, 2024 · 0 comments
Open

In OpenMM/OpenFF optimisers, handle define_stereo flag. #182

andrewtarzia opened this issue Jul 31, 2024 · 0 comments

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@andrewtarzia
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andrewtarzia commented Jul 31, 2024 •
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As of #181, the flag is present but define_stereo=True does not do anything.

@lukasturcani has an idea of what needs to be done with rdkit.
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