plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource
https://plinder.sh
Apache License 2.0
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fix covalent detection, comment out unused code #18

Closed OleinikovasV closed 1 month ago

OleinikovasV commented 1 month ago

Attempted to fix covalent annotation including some detection bugs. This should be ready and more consistent with the expected behaviour. Lots of redundant code could be stripped away. Commented it for now for visibility. Potentilaly more tests could be written.

covalent_linkages are now reported in annotation like this (receptorligand): `{auth_resid}:{resname}{assym_id}{seq_resid}{atom_name}{auth_resid}:{resname}{assym_id}{seq_resid}{atom_name}`

Example: {'145:CYS:B:145:SG__404:Q0I:N:.:C'} Note that a ligand does not have the uniprot sequence residue number - thus is returned as '.'.

github-actions[bot] commented 1 month ago

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  src/plinder/core
  __init__.py
  src/plinder/data
  __init__.py
  get_system_annotations.py
  splits.py
  src/plinder/data/pipeline
  config.py
  io.py
  utils.py
  src/plinder/data/utils/annotations
  aggregate_annotations.py
  extras.py
  get_ligand_validation.py
  interaction_utils.py 150-151, 199-202
  ligand_utils.py
  rdkit_utils.py
  save_utils.py
  src/plinder/eval/docking
  utils.py
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