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Improve graphein.protein.tensor.io.to_pdb & prep for 1.7.5 release #352

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merged 3 commits into from
Oct 27, 2023

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a-r-j
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@a-r-j a-r-j commented Oct 27, 2023

Reference Issues/PRs

What does this implement/fix? Explain your changes

Improves the tensor-PDB writer to support residue-level B-factor annotations. The function will no automatically tile this to populate the atom-level rows in the PDB file.

What testing did you do to verify the changes in this PR?

Local testing.

Pull Request Checklist

  • Added a note about the modification or contribution to the ./CHANGELOG.md file (if applicable)
  • Added appropriate unit test functions in the ./graphein/tests/* directories (if applicable)
  • Modify documentation in the corresponding Jupyter Notebook under ./notebooks/ (if applicable)
  • Ran python -m py.test tests/ and make sure that all unit tests pass (for small modifications, it might be sufficient to only run the specific test file, e.g., python -m py.test tests/protein/test_graphs.py)
  • Checked for style issues by running black . and isort .

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Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

Bug A 0 Bugs
Vulnerability A 0 Vulnerabilities
Security Hotspot A 0 Security Hotspots
Code Smell A 2 Code Smells

No Coverage information No Coverage information
0.0% 0.0% Duplication

@a-r-j a-r-j changed the title 1.7.5 Improve graphein.protein.tensor.io.to_pdb & prep for 1.7.5 release Oct 27, 2023
@a-r-j a-r-j merged commit 3d7af1f into master Oct 27, 2023
19 of 31 checks passed
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