WIP: SmilesWidget: Use MMFF94 to optimize generated structures - #525
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WIP: SmilesWidget: Use MMFF94 to optimize generated structures#525danielhollas wants to merge 1 commit into
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## master #525 +/- ##
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Coverage 84.75% 84.76%
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Files 18 18
Lines 3365 3367 +2
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+ Hits 2852 2854 +2
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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.