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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
42 stars 21 forks source link

To rxn smiles #729

Closed kfir4444 closed 4 months ago

kfir4444 commented 4 months ago

Added a feature to turn get a reaction SMILES from an ARCReaction.

codecov[bot] commented 4 months ago

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (218bde2) 73.66% compared to head (0f65858) 73.68%.

Files Patch % Lines
arc/reaction.py 71.42% 1 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #729 +/- ## ========================================== + Coverage 73.66% 73.68% +0.01% ========================================== Files 99 99 Lines 27180 27199 +19 Branches 5687 5690 +3 ========================================== + Hits 20023 20042 +19 Misses 5758 5758 Partials 1399 1399 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/729/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/729/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `73.68% <89.47%> (+0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator#carryforward-flags-in-the-pull-request-comment) to find out more.

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