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Fix scoring bug, and tests #65

Merged
merged 24 commits into from
Sep 28, 2024
Merged

Fix scoring bug, and tests #65

merged 24 commits into from
Sep 28, 2024

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Ninjani
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@Ninjani Ninjani commented Sep 25, 2024

  • Fix bug in evaluate that was always using the holo receptor file for scoring
  • Fix test_dataloader.py not being run
  • Add more tests for Structure

@Ninjani Ninjani changed the title Fix tests, remove unused, up coverage Fix scoring bug, and tests Sep 26, 2024
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Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  src/plinder/core/loader
  __init__.py
  dataset.py
  featurizer.py
  transforms.py
  utils.py
  src/plinder/core/scores
  index.py
  src/plinder/core/split
  plot.py
  utils.py
  src/plinder/core/structure
  atoms.py
  diffdock_utils.py
  structure.py
  vendored.py
  src/plinder/core/utils
  dataclass.py
  src/plinder/eval/docking
  write_scores.py 55-67
Project Total  

This report was generated by python-coverage-comment-action

@Ninjani Ninjani marked this pull request as ready for review September 28, 2024 08:42
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approved

@Ninjani Ninjani merged commit 1a8230e into main Sep 28, 2024
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3 participants