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Collection of structures & TMAlign #143

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@gezmi gezmi commented May 6, 2024

Code of Conduct

Description

Two new features were added to the pacakge:

  • possibility of making collections of pandaspdb objects, and perform actions on all of them
  • added an Align class, and implemented TMAlign (or its newer version, USalign).

Pull Request Checklist

  • Added a note about the modification or contribution to the ./docs/sources/CHANGELOG.md file (if applicable)
  • Added appropriate unit test functions in the ./biopandas/*/tests directories (if applicable)
  • Modify documentation in the corresponding Jupyter Notebook under biopandas/docs/sources/ (if applicable)
  • Ran PYTHONPATH='.' pytest ./biopandas -sv and make sure that all unit tests pass (for small modifications, it might be sufficient to only run the specific test file, e.g., PYTHONPATH='.' pytest ./biopandas/classifier/tests/test_stacking_cv_classifier.py -sv)
  • [y] Checked for style issues by running flake8 ./biopandas

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