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feat: add apo features#66

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yusuf1759 wants to merge 16 commits intomainfrom
add_apo_masking
Draft

feat: add apo features#66
yusuf1759 wants to merge 16 commits intomainfrom
add_apo_masking

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@yusuf1759 yusuf1759 commented Sep 26, 2024

  • Add apo features and masking
  • trim apo to inference seqres
  • add multi-protein, multi-ligand support via dictionaries
  • TL;DR version of dataloader for recommended dataloader inputs and fitting masks for loss calculations

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github-actions bot commented Sep 26, 2024

Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  src/plinder/core/index
  system.py
  utils.py
  src/plinder/core/loader
  __init__.py
  dataset.py
  featurizer.py
  transforms.py
  utils.py 115-130, 166-182
  src/plinder/core/scores
  clusters.py
  index.py
  ligand.py
  links.py
  protein.py
  src/plinder/core/split
  plot.py
  utils.py
  src/plinder/core/structure
  atoms.py 393
  diffdock_utils.py
  structure.py 202
  vendored.py 895
  src/plinder/core/utils
  config.py
  cpl.py
  dataclass.py
  dec.py
  gcs.py
  unpack.py
  src/plinder/eval/docking
  write_scores.py
Project Total  

The report is truncated to 25 files out of 52. To see the full report, please visit the workflow summary page.

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