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open-reaction-database / ord-schema

Schema for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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Fix bug of parsing of reactants in building the reaction SMILES #701

Closed FanwangM closed 10 months ago

FanwangM commented 10 months ago

The original codes would take anything other than REAGENT, SOLVENT, CATALYST, INTERNAL_STANDARD, PRODUCT as reactant, which is problematic. Because AUTHENTIC_STANDARD, BYPRODUCT, SIDE_PRODUCT are not reactants.

Also fixed the imports, duplicates and cleaning up.

codecov[bot] commented 10 months ago

Codecov Report

Merging #701 (225a456) into main (07f1fb4) will increase coverage by 0.08%. Report is 1 commits behind head on main. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #701      +/-   ##
==========================================
+ Coverage   69.80%   69.89%   +0.08%     
==========================================
  Files          23       23              
  Lines        2368     2368              
  Branches      598      598              
==========================================
+ Hits         1653     1655       +2     
+ Misses        600      599       -1     
+ Partials      115      114       -1
Files Changed Coverage Δ
ord_schema/message_helpers.py 86.06% <100.00%> (+0.48%) :arrow_up: