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Issue with SMILES builder #263

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shoubhikraj opened this issue Mar 14, 2023 · 1 comment
Open

Issue with SMILES builder #263

shoubhikraj opened this issue Mar 14, 2023 · 1 comment
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help wanted Extra attention is needed

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@shoubhikraj
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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?
@shoubhikraj shoubhikraj changed the title Issue with builder Issue with SMILES builder Mar 14, 2023
@t-young31
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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

@t-young31 t-young31 added the help wanted Extra attention is needed label Mar 18, 2023
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@shoubhikraj @t-young31