[INFO] Console - predicting pockets for proteins from dataset [mfge8.pdb] [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_mfge8 [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table] [INFO] Dataset - processing dataset [mfge8.pdb] using 0 threads [INFO] Dataset - ------------------------------------------------------------------------------------------------------------------------ processing [mfge8.pdb] (1/1) ------------------------------------------------------------------------------------------------------------------------ [INFO] Console - processing [mfge8.pdb] (1/1) [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/mfge8.pdb] [INFO] PdbUtils - loading file [mfge8.pdb] [INFO] Struct - groups in chain A: 387 [INFO] Struct - groups in chain A: 387 [INFO] Struct - 387 groups in chain A [INFO] Protein - structure atoms: 3038 [INFO] Protein - protein atoms: 2977 [INFO] Protein - ignoring ligands [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table] [INFO] Protein - SAS points: 6766 [INFO] Protein - exposed protein atoms: 1959 of 2977 [INFO] InstancePredictor - Creating WekaInstancePredictor [INFO] SLinkClusterer - clustering [13] elements [INFO] SLinkClusterer - clusters: [id:2( 4 ), id:5( 2 ), id:7( 3 ), id:8( 1 ), id:10( 1 ), id:11( 1 ), id:12( 1 )] [INFO] SLinkClusterer - clusters together: 13 / 13 [INFO] PocketPredictor - PREDICTING POCKETS.... ==================================== [INFO] PocketPredictor - SAS POINTS: 6766 [INFO] PocketPredictor - LIGANDABLE POINTS: 13 [INFO] PocketPredictor - CLUSTERS: 7 [INFO] PocketPredictor - FILTERED CLUSTERS: 2 [INFO] PocketPredictor - pocket 1 - surf_atoms: 14 points: 3 score: 2.0 [INFO] PocketPredictor - pocket 2 - surf_atoms: 17 points: 4 score: 1.2 [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/mfge8.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_mfge8/visualizations/data/mfge8.pdb] [INFO] Console - predicting pockets finished in 0 hours 0 minutes 16.656 seconds [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_mfge8] [INFO] Console - [INFO] Console - Finished successfully in 0 hours 0 minutes 17.991 seconds.