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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: