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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

Issue with SMILES builder #263

Open shoubhikraj opened 1 year ago

shoubhikraj commented 1 year ago

Some tests from test_smiles_builder.py will fail randomly in CI tests. For an example: https://github.com/duartegroup/autodE/actions/runs/4419257013/jobs/7747458155. It happens with both windows and ubuntu CI tests (about 1 out of 20 times I guess). Rerunning the tests will usually fix the issue.

It might be worthwhile to make the builders more robust, so that the probability of failure is lower, and it does not happen in a production run?

t-young31 commented 1 year ago

Am aware of this issue. Would be fantastic to rewrite it into something robust, and get rid of the required RDKit dependency in the process