mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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Corrections for extended molfile support and rdfilereader support of bare rxn files #63

Closed hhaensel closed 2 years ago

hhaensel commented 2 years ago
hhaensel commented 2 years ago

@mojaie Are you going to release a new version once this PR is tested and merged?

codecov-commenter commented 2 years ago

Codecov Report

Merging #63 (c54ccdf) into master (a0cc2ff) will decrease coverage by 0.06%. The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #63      +/-   ##
==========================================
- Coverage   76.20%   76.14%   -0.07%     
==========================================
  Files          56       56              
  Lines        4942     4963      +21     
==========================================
+ Hits         3766     3779      +13     
- Misses       1176     1184       +8     
Impacted Files Coverage Δ
src/sdfilereader.jl 49.07% <0.00%> (-1.89%) :arrow_down:
src/graph/shortestpath.jl 96.72% <0.00%> (+0.05%) :arrow_up:
src/draw/svg.jl 75.50% <0.00%> (+0.09%) :arrow_up:
src/graph/plaingraph.jl 94.33% <0.00%> (+0.10%) :arrow_up:
src/draw/draw2d.jl 75.32% <0.00%> (+0.16%) :arrow_up:
src/graph/isomorphism/edgeinduced.jl 95.23% <0.00%> (+0.23%) :arrow_up:
src/graph/connectivity.jl 82.35% <0.00%> (+0.26%) :arrow_up:
src/structurematch.jl 75.00% <0.00%> (+0.50%) :arrow_up:
src/graph/subgraphview.jl 72.30% <0.00%> (+0.87%) :arrow_up:

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mojaie commented 2 years ago

Thank you very much and I'm sorry for very late response. It looks very nice. It will be merged soon, and I will make a new release.

mojaie commented 2 years ago

Is it acceptable to rename GraphReaction to GraphMolReaction? GraphMol is a model name that might be replaced by a better one in the future, so I prefer the expression {model name}Reaction for the reaction type.

hhaensel commented 2 years ago

Is it acceptable to rename GraphReaction to GraphMolReaction? GraphMol is a model name that might be replaced by a better one in the future, so I prefer the expression {model name}Reaction for the reaction type.

Absolutely! 🚀

mojaie commented 2 years ago

Thank you. I will make the commit and new release.