Concerted reaction tests should also test against reaction free energy
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- Dominant language
- Python
- Stars
- 11
- Forks
- 9
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- No merged PRs in 30d
Description
Currently, concerted reaction addition tests only check the number of concerted reactions identified / added. However, we recently missed a bug which incorrectly modified the free energy of concerted reactions without changing the number of concerted reactions that are generated. A new test should be added or a current test should be extended to also check the properties of the generated concerted reactions in addition to the number of concerted reactions.
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