plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource
https://plinder.sh
Apache License 2.0
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multi ligand eval #74

Closed OleinikovasV closed 1 week ago

OleinikovasV commented 1 month ago

Enable mutli ligand eval. Pass either a list of paths to .sdf files or a path to directory.

github-actions[bot] commented 2 weeks ago

Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  src/plinder/core/index
  system.py
  src/plinder/core/structure
  atoms.py
  structure.py
  src/plinder/eval/docking
  make_plots.py
  stratify_test_set.py
  utils.py 433
  write_scores.py 62-72, 123-130, 142-151
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