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

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WIP: SmilesWidget: Use MMFF94 to optimize generated structures#525
danielhollas wants to merge 1 commit into
aiidalab:masterfrom
danielhollas:feature/smiles-mmff94-opt

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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

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Codecov Report

❌ Patch coverage is 50.00000% with 4 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.76%. Comparing base (2fa62c5) to head (33c48d3).

Files with missing lines Patch % Lines
aiidalab_widgets_base/structures.py 50.00% 4 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##           master     #525   +/-   ##
=======================================
  Coverage   84.75%   84.76%           
=======================================
  Files          18       18           
  Lines        3365     3367    +2     
=======================================
+ Hits         2852     2854    +2     
  Misses        513      513           
Flag Coverage Δ
python-3.12 84.73% <37.50%> (+<0.01%) ⬆️
python-3.9 84.75% <50.00%> (+<0.01%) ⬆️

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unkcpz added a commit to unkcpz/aiidalab-widgets-base that referenced this pull request Nov 16, 2023
@danielhollas
danielhollas force-pushed the feature/smiles-mmff94-opt branch from 9db58a5 to 33c48d3 Compare May 22, 2026 11:20
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