ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Created cheat_sheet function to check if smiles is in cheat sheets #679

Closed MichalKesl closed 1 year ago

MichalKesl commented 1 year ago

I have updated the cheat sheets to include C2H3 and added a new function called "cheat sheet." The test aims to confirm the accurate representation of the C2H3 species when providing the SMILES notation in both directions (C=[CH] / [CH]=C).

codecov[bot] commented 1 year ago

Codecov Report

Merging #679 (6362d02) into main (f2f929b) will increase coverage by 0.02%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #679      +/-   ##
==========================================
+ Coverage   73.47%   73.49%   +0.02%     
==========================================
  Files          99       99              
  Lines       26477    26488      +11     
  Branches     5540     5541       +1     
==========================================
+ Hits        19453    19468      +15     
+ Misses       5660     5658       -2     
+ Partials     1364     1362       -2     
Flag Coverage Δ
unittests 73.49% <100.00%> (+0.02%) :arrow_up:

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Impacted Files Coverage Δ
arc/species/conformers.py 74.36% <100.00%> (+0.31%) :arrow_up:
arc/species/conformers_test.py 98.97% <100.00%> (+<0.01%) :arrow_up:

... and 1 file with indirect coverage changes

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