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openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
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How to update reference files for new versions of RDKit #46

Open mattwthompson opened 3 years ago

mattwthompson commented 3 years ago

A stripped-down version of what I did in #44:

  1. Update the toolkit: conda update rdkit -c conda-forge
  2. Run this script to re-generate the reference files cd cmiles/tests/reference/ ; python generate_reference.py
  3. Also update the generated files in test_cmiles.py (search in file for something like _rd_2020)
  4. Run tests (which should pass for small toolkit changes) pytest -r fE /path/to/cmiles/
  5. Make sure the conda env file referenced in CI (.github/workflows/CI.yml) matches the installed, updated version
  6. Add files git add cmiles/tests/reference/*2020* cmiles/tests/test_cmiles.py
  7. Commit git commit -m "Update test files for RDKit x.y.z"
  8. Open the PR

This may work the same for OpenEye changes, but I have not encountered them yet.