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WIP: SmilesWidget: Use MMFF94 to optimize generated structures #525

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danielhollas
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The wisdom seems to be that MMFF94 should be generally better than UFF. I've been using it for some time and did not notice major issues, I am proposing to use it as a default, with UFF as fallback.

TODO: This is a Draft. I still need to add error handling and tests.

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codecov bot commented Oct 11, 2023

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (ccfcf80) 79.97% compared to head (9db58a5) 79.98%.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #525      +/-   ##
==========================================
+ Coverage   79.97%   79.98%   +0.01%     
==========================================
  Files          27       27              
  Lines        3830     3832       +2     
==========================================
+ Hits         3063     3065       +2     
  Misses        767      767              
Flag Coverage Δ
python-3.10 79.98% <37.50%> (+0.01%) ⬆️
python-3.8 80.02% <37.50%> (+0.01%) ⬆️
python-3.9 80.02% <37.50%> (+0.01%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Coverage Δ
aiidalab_widgets_base/structures.py 78.06% <37.50%> (+0.06%) ⬆️

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unkcpz added a commit to unkcpz/aiidalab-widgets-base that referenced this pull request Nov 16, 2023
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