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How to handle changes in rdkit ETKDG algorithm in latest versions, that slightly change stk output? #538

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andrewtarzia opened this issue Mar 1, 2025 · 1 comment
Open

How to handle changes in rdkit ETKDG algorithm in latest versions, that slightly change stk output? #538

andrewtarzia opened this issue Mar 1, 2025 · 1 comment

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@andrewtarzia
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Maybe a discussion more than anything, but basically, new versions of rdkit change the etkdg algorithm (we should check if stable), which cause stk tests to fail - mostly position based.

A detailed analysis of safe versions are necessary before going forward.
@lukasturcani
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if its just a postiion change i would just update tests to use the version of rdkit

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@lukasturcani @andrewtarzia