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Empty suptops #352

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bieniekmateusz
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This is another rare case where a few suptops make it to the end just to be emptied due to poor charges and other heuristics.

Here we simply ignore the bad pairings and return None to indicate that.

…g to an error. Here we throw them out early.
… atoms that can be removed.

I am not sure how this is arising. We've scanned huge numbers of molecules and this is a first.
However, due to lack of time, this is ignored for now.
@bieniekmateusz bieniekmateusz merged commit c132e0a into master Mar 10, 2025
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@bieniekmateusz bieniekmateusz deleted the fix-rare-case-removed-matches-leaving-none-suptops branch March 10, 2025 14:55
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