plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource
https://plinder.sh
Apache License 2.0
163 stars 9 forks source link

Remove namespace nesting #5

Closed tjduigna closed 3 months ago

tjduigna commented 3 months ago

This PR removes the namespace package nesting of the project structure. It updates and simplifies dev tooling by treating plinder as a cohesive package. We also enforce successful coverage reporting in PRs.

github-actions[bot] commented 3 months ago

Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  src/plinder/data
  clusters.py 272-275
  databases.py
  final_structure_qc.py 364
  get_system_annotations.py
  leakage.py
  splits.py 313-335
  src/plinder/data/pipeline
  config.py
  io.py
  pipeline.py
  tasks.py 140-152, 409, 596, 611, 648, 1055-1059
  transform.py
  utils.py
  src/plinder/data/structure
  atoms.py
  contacts.py
  src/plinder/data/utils
  diffdock_utils.py 161
  tanimoto.py 195
  src/plinder/data/utils/annotations
  aggregate_annotations.py 226, 726, 1091, 1250
  extras.py
  get_ligand_validation.py
  interaction_utils.py
  interface_gap.py
  ligand_utils.py 1233
  mmpdb_utils.py
  protein_utils.py
  rdkit_utils.py 313, 352, 395
Project Total  

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