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PLINDER

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PLINDER
File size: 1,221 Bytes
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split:
  graph_configs:
  - metric: pli_unique_qcov
    threshold: 30
    depth: 1
  - metric: protein_seqsim_weighted_sum
    threshold: 30
    depth: 1
  mms_unique_quality_count: 3
  ligand_cluster_metric: tanimoto_similarity_max
  ligand_cluster_threshold: 50
  ligand_cluster_cluster: components
  test_cluster_cluster: communities
  test_cluster_metric: pli_unique_qcov
  test_cluster_threshold: 50
  test_cluster_directed: false
  num_test_representatives: 2
  num_per_entry_pdb_id_and_unique_ccd_codes: 1
  min_test_cluster_size: 5
  min_test_leakage_count: 30
  max_test_leakage_count: 1000
  max_removed_fraction: 0.2
  num_test: 1000
  val_cluster_cluster: components
  val_cluster_metric: pocket_qcov
  val_cluster_threshold: 50
  val_cluster_directed: false
  num_val_representatives: 3
  min_val_cluster_size: 30
  num_val: 1000
  min_max_pli:
  - 3
  - 50
  min_max_pocket:
  - 5
  - 100
  min_max_ligand:
  - 200
  - 800
  test_additional_criteria:
  - - system_pass_validation_criteria
    - ==
    - 'True'
  - - system_pass_statistics_criteria
    - ==
    - 'True'
  - - system_num_ligands_in_biounit
    - <=
    - 20
  priority_columns:
    system_ligand_has_cofactor: -40.0
    leakage_count: -1.0