[INFO] Console - predicting pockets for proteins from dataset [tnfsf15.pdb] [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_tnfsf15 [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table] [INFO] Dataset - processing dataset [tnfsf15.pdb] using 0 threads [INFO] Dataset - ------------------------------------------------------------------------------------------------------------------------ processing [tnfsf15.pdb] (1/1) ------------------------------------------------------------------------------------------------------------------------ [INFO] Console - processing [tnfsf15.pdb] (1/1) [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/tnfsf15.pdb] [INFO] PdbUtils - loading file [../proteins/tnfsf15.pdb] [INFO] Struct - groups in chain A: 251 [INFO] Struct - groups in chain A: 251 [INFO] Struct - 251 groups in chain A [INFO] Protein - structure atoms: 1975 [INFO] Protein - protein atoms: 1942 [INFO] Protein - ignoring ligands [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table] [INFO] Protein - SAS points: 6534 [INFO] Protein - exposed protein atoms: 1540 of 1942 [INFO] InstancePredictor - Creating WekaInstancePredictor [INFO] SLinkClusterer - clustering [6] elements [INFO] SLinkClusterer - clusters: [id:0( 1 ), id:2( 3 ), id:3( 1 ), id:5( 1 )] [INFO] SLinkClusterer - clusters together: 6 / 6 [INFO] PocketPredictor - PREDICTING POCKETS.... ==================================== [INFO] PocketPredictor - SAS POINTS: 6534 [INFO] PocketPredictor - LIGANDABLE POINTS: 6 [INFO] PocketPredictor - CLUSTERS: 4 [INFO] PocketPredictor - FILTERED CLUSTERS: 1 [INFO] PocketPredictor - pocket 1 - surf_atoms: 15 points: 3 score: 1.9 [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/tnfsf15.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_tnfsf15/visualizations/data/tnfsf15.pdb] [INFO] Console - predicting pockets finished in 0 hours 0 minutes 9.071 seconds [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_tnfsf15] [INFO] Console - [INFO] Console - Finished successfully in 0 hours 0 minutes 10.361 seconds.