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Failing tests about cmiles HOT 3 CLOSED

openforcefield avatar openforcefield commented on August 17, 2024
Failing tests

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mattwthompson avatar mattwthompson commented on August 17, 2024

Some OpenEye failures as well: https://github.com/openforcefield/cmiles/pull/42/checks?check_run_id=1083890256

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mattwthompson avatar mattwthompson commented on August 17, 2024

Today, I'm not seeing any failures with OpenEye tests

RDKit failures, as of today: https://gist.github.com/mattwthompson/8dd44b88be0551653c33fdc028c02acb

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mattwthompson avatar mattwthompson commented on August 17, 2024

The gist of #44 is that the test file was manually updated. This fixes the tests in the sense that they run and pass with the most recent version of RDKit, but it's kinda cheating since the tests run against a file that was generating by a script using RDKit 2020. This stems from the unresolved issue of the same version of CMILES producing slightly different "canonical" atom ordering with different underlying toolkits, which has been discussed elsewhere.

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