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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Fix doc: fix reaction/rdkitmol usage on the index page #83

Closed xiaoruiDong closed 5 months ago

xiaoruiDong commented 5 months ago

This PR fixes the problem identified in #82.

Review suggestion: try the new example

from rdmc import RDKitMol, Reaction
mol = RDKitMol.FromSmiles('CCO')
rxn = Reaction.from_reaction_smiles('CCO>>CC(=O)O')
codecov[bot] commented 5 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (efffe5a) 49.37% compared to head (8f91ab6) 49.37%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #83 +/- ## ======================================= Coverage 49.37% 49.37% ======================================= Files 39 39 Lines 4721 4721 Branches 1234 1234 ======================================= Hits 2331 2331 Misses 2255 2255 Partials 135 135 ```

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