| 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 | |