Added CV hparam train with 512bit fingerprints

reports/cv_report_hparam_search_5-splits_active-and_fp512.csv

@@ -0,0 +1,106 @@
+fold,group_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_inactive_perc,val_active_perc,val_inactive_perc,test_active_perc,test_inactive_perc,num_leaking_uniprot,num_leaking_smiles,disabled_embeddings,val_loss,val_acc,val_f1_score,val_hp_metric,val_opt_score,val_precision,val_recall,val_roc_auc,test_loss,test_acc,test_f1_score,test_hp_metric,test_opt_score,test_precision,test_recall,test_roc_auc,hparam_hidden_dim,hparam_batch_size,hparam_learning_rate,hparam_dropout,hparam_join_embeddings,hparam_smote_k_neighbors,train_unique_groups,val_unique_groups
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,,0.3239292800426483,0.8790697455406189,0.75,0.8790697455406189,1.6290698051452637,0.8125,0.6964285969734192,0.9490116834640503,0.8376016616821289,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled smiles,0.4480535387992859,0.7581395506858826,0.6578947305679321,0.7581395506858826,1.41603422164917,0.5208333134651184,0.8928571343421936,0.8862870335578918,0.9617902040481567,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled poi,0.2814064621925354,0.8558139801025391,0.730434775352478,0.8558139801025391,1.586248755455017,0.7118644118309021,0.75,0.9401392340660095,0.4942900836467743,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.5,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled e3,0.3142128884792328,0.8651162981987,0.7716535329818726,0.8651162981987,1.6367697715759277,0.6901408433914185,0.875,0.9426100254058838,0.7613807320594788,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.08333331346511841,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled cell,0.3030167818069458,0.8744186162948608,0.7692307829856873,0.8744186162948608,1.6436493396759033,0.7377049326896667,0.8035714030265808,0.9343553781509399,0.5689401030540466,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled poi e3 smiles,0.5164844989776611,0.7674418687820435,0.5901639461517334,0.7674418687820435,1.3576058149337769,0.5454545617103577,0.6428571343421936,0.8237870931625366,0.6800212860107422,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.25,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+0,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,119,disabled poi e3 cell,0.3377132713794708,0.8465116024017334,0.6597937941551208,0.8465116024017334,1.506305456161499,0.7804877758026123,0.5714285969734192,0.930199921131134,0.48661401867866516,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.1666666865348816,256,8,0.00015055229456787682,0.17789703864085,sum,5,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,,0.5331271290779114,0.7720929980278015,0.6573426723480225,0.7720929980278015,1.4294357299804688,0.540229856967926,0.8392857313156128,0.8574798107147217,0.6893498301506042,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled smiles,0.5293746590614319,0.7441860437393188,0.6153846383094788,0.7441860437393188,1.3595707416534424,0.5057471394538879,0.7857142686843872,0.8174415826797485,0.8454910516738892,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled poi,0.5208126902580261,0.8093023300170898,0.6238532066345215,0.8093023300170898,1.4331555366516113,0.6415094137191772,0.6071428656578064,0.8542789816856384,0.7446652054786682,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled e3,0.5466347336769104,0.800000011920929,0.6666666865348816,0.800000011920929,1.4666666984558105,0.5890411138534546,0.7678571343421936,0.8515273928642273,0.683765709400177,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled cell,0.5907241106033325,0.7813953757286072,0.6569343209266663,0.7813953757286072,1.4383296966552734,0.5555555820465088,0.8035714030265808,0.8479335308074951,0.7528101801872253,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled poi e3 smiles,0.5815324187278748,0.7116279006004333,0.5507246255874634,0.7116279006004333,1.262352466583252,0.46341463923454285,0.6785714030265808,0.7546608448028564,0.7040729522705078,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.25,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+1,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,47,102,disabled poi e3 cell,0.6057247519493103,0.7674418687820435,0.6478873491287231,0.7674418687820435,1.4153292179107666,0.5348837375640869,0.8214285969734192,0.8610174655914307,0.7556189298629761,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.3333333134651184,768,8,1.7611247532914638e-05,0.6169209965934128,sum,13,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,,0.37791696190834045,0.8372092843055725,0.6788991093635559,0.8372092843055725,1.5161083936691284,0.698113203048706,0.6607142686843872,0.8924078941345215,0.7400072813034058,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled smiles,0.5502228140830994,0.7581395506858826,0.5094339847564697,0.7581395506858826,1.267573595046997,0.5400000214576721,0.4821428656578064,0.7692610025405884,0.7336739301681519,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled poi,0.499840646982193,0.8325581550598145,0.6326530575752258,0.8325581550598145,1.4652111530303955,0.738095223903656,0.5535714030265808,0.8510220050811768,0.6500179767608643,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled e3,0.44741371273994446,0.8139534592628479,0.6363636255264282,0.8139534592628479,1.450317144393921,0.6481481194496155,0.625,0.8715184330940247,0.8243629932403564,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled cell,0.46989744901657104,0.804651141166687,0.6037735939025879,0.804651141166687,1.408424735069275,0.6399999856948853,0.5714285969734192,0.8626459836959839,0.6410340666770935,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled poi e3 smiles,0.6173588037490845,0.669767439365387,0.44961240887641907,0.669767439365387,1.1193798780441284,0.39726027846336365,0.5178571343421936,0.6832322478294373,0.6247339844703674,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.25,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+2,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,50,93,disabled poi e3 cell,0.5107376575469971,0.7813953757286072,0.5840708017349243,0.7813953757286072,1.3654661178588867,0.5789473652839661,0.5892857313156128,0.8368710875511169,0.8500859141349792,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.1666666865348816,512,8,1.9563423049381885e-05,0.14337299644167323,concat,6,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,,0.4566880464553833,0.7906976938247681,0.6715328693389893,0.7906976938247681,1.4622305631637573,0.5679012537002563,0.8214285969734192,0.8763476610183716,0.6276618242263794,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled smiles,0.44083571434020996,0.7720929980278015,0.6573426723480225,0.7720929980278015,1.4294357299804688,0.540229856967926,0.8392857313156128,0.8594452142715454,0.8278627991676331,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled poi,0.46899694204330444,0.8279069662094116,0.6476190686225891,0.8279069662094116,1.4755260944366455,0.6938775777816772,0.6071428656578064,0.8777515292167664,0.8358237743377686,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled e3,0.4372692406177521,0.8325581550598145,0.699999988079071,0.8325581550598145,1.5325582027435303,0.65625,0.75,0.8908355236053467,0.8231111764907837,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled cell,0.5177483558654785,0.7860465049743652,0.6666666865348816,0.7860465049743652,1.4527132511138916,0.5609756112098694,0.8214285969734192,0.8834793567657471,0.9488635659217834,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled poi e3 smiles,0.5785863995552063,0.7023255825042725,0.5362318754196167,0.7023255825042725,1.2385574579238892,0.45121949911117554,0.6607142686843872,0.7626347541809082,0.6903073191642761,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.25,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+3,random,859,215,0.7998137802607076,0.20018621973929238,0.259604190919674,0.740395809080326,0.26046511627906976,0.7395348837209302,0.07692307692307693,0.9230769230769231,48,102,disabled poi e3 cell,0.47578486800193787,0.7860465049743652,0.640625,0.7860465049743652,1.4266715049743652,0.5694444179534912,0.7321428656578064,0.8729784488677979,0.6783736348152161,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.3333333134651184,256,16,2.6303879436869765e-05,0.12671270139695756,sum,3,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,,0.453313946723938,0.8317757248878479,0.7313432693481445,0.8317757248878479,1.5631189346313477,0.6202531456947327,0.8909090757369995,0.893481969833374,0.7939792275428772,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled smiles,0.5329816341400146,0.6915887594223022,0.6117647290229797,0.6915887594223022,1.3033535480499268,0.4521739184856415,0.9454545378684998,0.8718124628067017,1.0973798036575317,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled poi,0.41012486815452576,0.8317757248878479,0.699999988079071,0.8317757248878479,1.531775712966919,0.6461538672447205,0.7636363506317139,0.899142324924469,0.7522429823875427,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.08333331346511841,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled e3,0.3771018385887146,0.822429895401001,0.6666666865348816,0.822429895401001,1.4890966415405273,0.6440678238868713,0.6909090876579285,0.9028587341308594,0.7091509103775024,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled cell,0.4821314811706543,0.836448609828949,0.7407407164573669,0.836448609828949,1.577189326286316,0.625,0.9090909361839294,0.8951972723007202,0.6904312372207642,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled poi e3 smiles,0.5253767371177673,0.7476635575294495,0.5714285969734192,0.7476635575294495,1.3190921545028687,0.5070422291755676,0.6545454263687134,0.8067466616630554,0.646018385887146,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.25,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+4,random,860,214,0.8007448789571695,0.19925512104283055,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,0.07692307692307693,0.9230769230769231,43,108,disabled poi e3 cell,0.43479397892951965,0.8177570104598999,0.6722689270973206,0.8177570104598999,1.4900259971618652,0.625,0.7272727489471436,0.8922812938690186,0.7256917357444763,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.1666666865348816,256,16,3.962445685780194e-05,0.11444062925079208,concat,4,,
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,,0.4521043002605438,0.8287292718887329,0.47457626461982727,0.8287292718887329,1.3033055067062378,0.42424243688583374,0.5384615659713745,0.7426798939704895,0.8038415312767029,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled smiles,0.4400939643383026,0.8453038930892944,0.06666667014360428,0.8453038930892944,0.9119705557823181,0.25,0.03846153989434242,0.6975186467170715,1.015744686126709,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.0,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled poi,0.9082889556884766,0.6187845468521118,0.3030303120613098,0.6187845468521118,0.9218148589134216,0.2054794579744339,0.5769230723381042,0.6285359859466553,0.9633963704109192,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.3333333134651184,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled e3,0.506292998790741,0.8232043981552124,0.30434781312942505,0.8232043981552124,1.1275522708892822,0.3499999940395355,0.26923078298568726,0.6585608124732971,0.9292709827423096,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled cell,0.4730226397514343,0.8397790193557739,0.35555556416511536,0.8397790193557739,1.195334553718567,0.42105263471603394,0.3076923191547394,0.677915632724762,0.7109540700912476,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled poi e3 smiles,0.6647505760192871,0.6795580387115479,0.21621622145175934,0.6795580387115479,0.895774245262146,0.1666666716337204,0.3076923191547394,0.555831253528595,0.8105338215827942,0.38461539149284363,0.0,0.38461539149284363,0.38461539149284363,0.0,0.0,0.25,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+0,uniprot,893,181,0.8314711359404097,0.1685288640595903,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0.07692307692307693,0.9230769230769231,0,20,disabled poi e3 cell,0.49005207419395447,0.8066298365592957,0.4262295067310333,0.8066298365592957,1.2328593730926514,0.37142857909202576,0.5,0.7387096881866455,0.6206744313240051,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,512,16,2.6054468427746273e-05,0.2231928737133838,concat,9,55.0,10.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,,0.7917075157165527,0.5656565427780151,0.20370370149612427,0.5656565427780151,0.7693602442741394,0.2199999988079071,0.18965516984462738,0.45024633407592773,0.6995648145675659,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled smiles,1.2250951528549194,0.4898989796638489,0.482051283121109,0.4898989796638489,0.9719502925872803,0.34306567907333374,0.8103448152542114,0.6989532113075256,0.8383138179779053,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.08333331346511841,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled poi,1.047350287437439,0.6010100841522217,0.2752293646335602,0.6010100841522217,0.8762394189834595,0.29411765933036804,0.2586206793785095,0.5149014592170715,0.8399121165275574,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled e3,1.058756947517395,0.6212121248245239,0.24242424964904785,0.6212121248245239,0.8636363744735718,0.2926829159259796,0.2068965584039688,0.5953202247619629,0.8656734228134155,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled cell,1.0417237281799316,0.6111111044883728,0.25242719054222107,0.6111111044883728,0.8635382652282715,0.2888889014720917,0.22413793206214905,0.5614532232284546,0.8467464447021484,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled poi e3 smiles,1.0651559829711914,0.47979798913002014,0.4875621795654297,0.47979798913002014,0.9673601388931274,0.3426573574542999,0.8448275923728943,0.5981526970863342,0.7897952198982239,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.1666666865348816,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+1,uniprot,876,198,0.8156424581005587,0.18435754189944134,0.2522831050228311,0.747716894977169,0.29292929292929293,0.7070707070707071,0.07692307692307693,0.9230769230769231,0,14,disabled poi e3 cell,1.1506190299987793,0.6818181872367859,0.2409638613462448,0.6818181872367859,0.9227820634841919,0.4000000059604645,0.17241379618644714,0.45837438106536865,0.8667399883270264,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,768,32,2.5780100206733384e-05,0.5695540662564215,sum,5,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,,0.63865065574646,0.694915235042572,0.6896551847457886,0.694915235042572,1.3845703601837158,0.7407407164573669,0.6451612710952759,0.7315667867660522,0.6802490949630737,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled smiles,1.0584301948547363,0.4576271176338196,0.2380952388048172,0.4576271176338196,0.6957223415374756,0.4545454680919647,0.16129031777381897,0.4999999701976776,0.9413421154022217,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled poi,1.7559887170791626,0.5762711763381958,0.3243243098258972,0.5762711763381958,0.900595486164093,1.0,0.19354838132858276,0.7430875301361084,0.6811002492904663,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled e3,1.657355785369873,0.5423728823661804,0.3076923191547394,0.5423728823661804,0.8500652313232422,0.75,0.19354838132858276,0.7246543765068054,0.7868567109107971,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled cell,2.3858492374420166,0.5593220591545105,0.2777777910232544,0.5593220591545105,0.8370998501777649,1.0,0.16129031777381897,0.6342165470123291,0.7481022477149963,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled poi e3 smiles,0.5858860611915588,0.694915235042572,0.6399999856948853,0.694915235042572,1.3349151611328125,0.8421052694320679,0.5161290168762207,0.8191244006156921,0.6504592895507812,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.25,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+2,uniprot,1015,59,0.9450651769087524,0.05493482309124767,0.24433497536945814,0.7556650246305419,0.5254237288135594,0.4745762711864407,0.07692307692307693,0.9230769230769231,0,11,disabled poi e3 cell,1.5249282121658325,0.5423728823661804,0.3076923191547394,0.5423728823661804,0.8500652313232422,0.75,0.19354838132858276,0.6860598921775818,0.6823123097419739,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.25,256,16,1.0908333652400992e-05,0.2675551929732799,sum,15,56.0,9.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,,0.5611294507980347,0.7155424952507019,0.3660130798816681,0.7155424952507019,1.0815556049346924,0.5,0.2886597812175751,0.6669342517852783,0.5001122355461121,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled smiles,0.7441953420639038,0.6510263681411743,0.5102880597114563,0.6510263681411743,1.1613144874572754,0.42465752363204956,0.6391752362251282,0.6880598068237305,0.8060563206672668,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled poi,0.9716984629631042,0.6979472041130066,0.3522012531757355,0.6979472041130066,1.0501484870910645,0.4516128897666931,0.2886597812175751,0.630598247051239,0.5631486177444458,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled e3,0.891388475894928,0.6480938196182251,0.40594059228897095,0.6480938196182251,1.0540344715118408,0.39047619700431824,0.42268040776252747,0.6589910387992859,0.7235445380210876,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled cell,1.0146845579147339,0.6803519129753113,0.36994218826293945,0.6803519129753113,1.0502941608428955,0.42105263471603394,0.3298968970775604,0.5981705188751221,0.6454708576202393,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled poi e3 smiles,0.5681207180023193,0.6920821070671082,0.46700507402420044,0.6920821070671082,1.1590871810913086,0.46000000834465027,0.47422680258750916,0.763414740562439,0.6262458562850952,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.3333333134651184,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+3,uniprot,733,341,0.6824953445065177,0.31750465549348234,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0.07692307692307693,0.9230769230769231,0,50,disabled poi e3 cell,1.0060762166976929,0.6392961740493774,0.38805970549583435,0.6392961740493774,1.0273559093475342,0.375,0.4020618498325348,0.6069587469100952,0.747886598110199,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,256,16,3.114168734800667e-05,0.6395851793200302,concat,12,51.0,14.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,,0.5960512161254883,0.7050847411155701,0.5139665007591248,0.7050847411155701,1.2190512418746948,0.4107142984867096,0.6865671873092651,0.7036855220794678,0.5750228762626648,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.1666666865348816,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled smiles,0.6174299716949463,0.694915235042572,0.521276593208313,0.694915235042572,1.2161917686462402,0.40495866537094116,0.7313432693481445,0.7427991628646851,0.6939100027084351,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled poi,0.8555924892425537,0.6406779885292053,0.39772728085517883,0.6406779885292053,1.0384052991867065,0.3211009204387665,0.5223880410194397,0.651381254196167,0.6691620349884033,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.75,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled e3,0.7413227558135986,0.6644067764282227,0.42105263471603394,0.6644067764282227,1.0854594707489014,0.3461538553237915,0.5373134613037109,0.6929497718811035,0.8133769631385803,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.25,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled cell,0.771426260471344,0.694915235042572,0.3918918967247009,0.694915235042572,1.086807131767273,0.3580246865749359,0.43283581733703613,0.6561272144317627,0.5639658570289612,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.25,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled poi e3 smiles,0.6434051990509033,0.7050847411155701,0.5492228269577026,0.7050847411155701,1.254307508468628,0.420634925365448,0.7910447716712952,0.7239787578582764,0.6723012328147888,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.3333333134651184,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+4,uniprot,779,295,0.7253258845437617,0.2746741154562384,0.27214377406931967,0.7278562259306803,0.2271186440677966,0.7728813559322034,0.07692307692307693,0.9230769230769231,0,62,disabled poi e3 cell,0.8516029715538025,0.6372881531715393,0.40223464369773865,0.6372881531715393,1.0395227670669556,0.3214285671710968,0.5373134613037109,0.6571091413497925,0.6338580250740051,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.5,768,32,2.7307781897055194e-05,0.4666402264751556,sum,15,42.0,23.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,,0.44389262795448303,0.8011695742607117,0.6730769276618958,0.8011695742607117,1.4742465019226074,0.6140350699424744,0.7446808218955994,0.8587851524353027,0.6674551367759705,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled smiles,0.45790189504623413,0.7777777910232544,0.6346153616905212,0.7777777910232544,1.4123930931091309,0.5789473652839661,0.7021276354789734,0.8390529155731201,0.8980938196182251,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled poi,0.5511231422424316,0.7777777910232544,0.5869565010070801,0.7777777910232544,1.3647342920303345,0.6000000238418579,0.5744680762290955,0.84531569480896,0.7919601798057556,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.25,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled e3,0.6393543481826782,0.7953216433525085,0.5454545617103577,0.7953216433525085,1.3407762050628662,0.699999988079071,0.44680851697921753,0.8436856269836426,0.8215499520301819,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled cell,0.5529282093048096,0.7719298005104065,0.5714285969734192,0.7719298005104065,1.3433583974838257,0.5909090638160706,0.5531914830207825,0.8289293050765991,0.8845700025558472,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled poi e3 smiles,0.5229689478874207,0.7134503126144409,0.5148515105247498,0.7134503126144409,1.228301763534546,0.48148149251937866,0.5531914830207825,0.7931537628173828,0.6322184801101685,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.1666666865348816,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+0,tanimoto,903,171,0.840782122905028,0.15921787709497207,0.25692137320044295,0.743078626799557,0.27485380116959063,0.7251461988304093,0.07692307692307693,0.9230769230769231,44,0,disabled poi e3 cell,0.5441063642501831,0.7602339386940002,0.5393258333206177,0.7602339386940002,1.2995598316192627,0.5714285969734192,0.5106382966041565,0.8312456607818604,0.9086629152297974,0.6153846383094788,0.0,0.6153846383094788,0.6153846383094788,0.0,0.0,0.0,768,16,1.4125623221695966e-05,0.28984854003113986,sum,13,38.0,9.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,,0.35768646001815796,0.8235294222831726,0.1818181872367859,0.8235294222831726,1.0053476095199585,0.3333333432674408,0.125,0.8343023061752319,0.6603869795799255,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled smiles,0.4972474277019501,0.7647058963775635,0.5,0.7647058963775635,1.2647058963775635,0.375,0.75,0.7601743936538696,0.8560450077056885,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled poi,0.49896475672721863,0.8039215803146362,0.375,0.8039215803146362,1.1789215803146362,0.375,0.375,0.8299418687820435,0.7062560319900513,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.4166666865348816,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled e3,0.48884931206703186,0.8235294222831726,0.4000000059604645,0.8235294222831726,1.2235294580459595,0.4285714328289032,0.375,0.8401162624359131,0.7895646691322327,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled cell,0.44239115715026855,0.8039215803146362,0.4444444477558136,0.8039215803146362,1.2483659982681274,0.4000000059604645,0.5,0.8633720874786377,0.7503548860549927,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled poi e3 smiles,0.6331591010093689,0.6470588445663452,0.25,0.6470588445663452,0.8970588445663452,0.1875,0.375,0.6279069781303406,0.6647509932518005,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.25,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+1,tanimoto,1023,51,0.952513966480447,0.04748603351955307,0.2649071358748778,0.7350928641251222,0.1568627450980392,0.8431372549019608,0.07692307692307693,0.9230769230769231,18,0,disabled poi e3 cell,0.40284067392349243,0.7843137383460999,0.1538461595773697,0.7843137383460999,0.9381598830223083,0.20000000298023224,0.125,0.8415697813034058,0.865240752696991,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.08333331346511841,512,8,1.847755582517916e-05,0.5016855566185937,sum,14,42.0,5.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,,0.4278676211833954,0.8282442688941956,0.6511628031730652,0.8282442688941956,1.4794070720672607,0.6268656849861145,0.6774193644523621,0.8595564365386963,0.8367652297019958,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled smiles,0.5303108096122742,0.7137404680252075,0.48275861144065857,0.7137404680252075,1.1964991092681885,0.42168673872947693,0.5645161271095276,0.7711693048477173,0.7586230039596558,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.1666666865348816,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled poi,0.45633772015571594,0.8206107020378113,0.6518518328666687,0.8206107020378113,1.47246253490448,0.6027397513389587,0.7096773982048035,0.8581855297088623,0.9094127416610718,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.08333331346511841,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled e3,0.4415213167667389,0.8282442688941956,0.6153846383094788,0.8282442688941956,1.4436289072036743,0.6545454263687134,0.5806451439857483,0.8649596571922302,0.8543888330459595,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled cell,0.4578070044517517,0.8282442688941956,0.6511628031730652,0.8282442688941956,1.4794070720672607,0.6268656849861145,0.6774193644523621,0.8498387336730957,0.7654078006744385,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled poi e3 smiles,0.557604968547821,0.7366412281990051,0.5714285969734192,0.7366412281990051,1.3080698251724243,0.46464645862579346,0.7419354915618896,0.7724596261978149,0.7040868997573853,0.5384615659713745,0.0,0.5384615659713745,0.5384615659713745,0.0,0.0,0.25,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+2,tanimoto,812,262,0.7560521415270018,0.24394785847299813,0.2672413793103448,0.7327586206896551,0.2366412213740458,0.7633587786259542,0.07692307692307693,0.9230769230769231,45,0,disabled poi e3 cell,0.3884672522544861,0.8549618124961853,0.6724137663841248,0.8549618124961853,1.52737557888031,0.7222222089767456,0.6290322542190552,0.8745161294937134,0.7439692616462708,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.1666666865348816,256,32,8.988203786309289e-05,0.45458275255871544,sum,9,37.0,10.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,,0.5294672250747681,0.7551020383834839,0.6129032373428345,0.7551020383834839,1.3680052757263184,0.581632673740387,0.6477272510528564,0.7864077091217041,0.6356059312820435,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled smiles,0.5877167582511902,0.738095223903656,0.6091370582580566,0.738095223903656,1.3472323417663574,0.5504587292671204,0.6818181872367859,0.7818843126296997,0.8283148407936096,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.0,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled poi,0.7314732074737549,0.7414966225624084,0.5632184147834778,0.7414966225624084,1.3047150373458862,0.569767415523529,0.5568181872367859,0.7598190307617188,0.782150387763977,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.4166666865348816,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled e3,0.688925564289093,0.7687074542045593,0.5853658318519592,0.7687074542045593,1.3540732860565186,0.6315789222717285,0.5454545617103577,0.7846977114677429,0.7804526090621948,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled cell,0.7100346684455872,0.7448979616165161,0.5762711763381958,0.7448979616165161,1.321169137954712,0.5730336904525757,0.5795454382896423,0.7633495330810547,0.6340724229812622,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled poi e3 smiles,0.6306903958320618,0.680272102355957,0.5480769276618958,0.680272102355957,1.228348970413208,0.4749999940395355,0.6477272510528564,0.7221701145172119,0.620631754398346,0.692307710647583,0.0,0.692307710647583,0.692307710647583,0.0,0.0,0.3333333134651184,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+3,tanimoto,780,294,0.7262569832402235,0.2737430167597765,0.24487179487179486,0.7551282051282051,0.29931972789115646,0.7006802721088435,0.07692307692307693,0.9230769230769231,49,0,disabled poi e3 cell,0.6747080683708191,0.7142857313156128,0.5483871102333069,0.7142857313156128,1.2626729011535645,0.5204081535339355,0.5795454382896423,0.759543240070343,0.5582112073898315,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.3333333134651184,768,8,1.3953509402760313e-05,0.6784487773542761,concat,6,34.0,13.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,,0.5897001028060913,0.7060810923576355,0.5583756566047668,0.7060810923576355,1.2644567489624023,0.4471544623374939,0.7432432174682617,0.7730703353881836,0.5597869753837585,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.08333331346511841,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled smiles,0.4918539226055145,0.75,0.5595238208770752,0.75,1.3095238208770752,0.5,0.6351351141929626,0.8109934329986572,0.7746492028236389,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.0,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled poi,0.6382321119308472,0.712837815284729,0.3884892165660858,0.712837815284729,1.1013270616531372,0.4153846204280853,0.36486485600471497,0.762235164642334,0.48296454548835754,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.3333333134651184,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled e3,0.6241815686225891,0.7331081032752991,0.5586591958999634,0.7331081032752991,1.2917673587799072,0.4761904776096344,0.6756756901741028,0.800279974937439,0.5955075621604919,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.0,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled cell,0.6763132214546204,0.7027027010917664,0.42105263471603394,0.7027027010917664,1.1237553358078003,0.41025641560554504,0.4324324429035187,0.7659484148025513,0.5576250553131104,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled poi e3 smiles,0.5657818913459778,0.7668918967247009,0.5174825191497803,0.7668918967247009,1.284374475479126,0.5362318754196167,0.5,0.7471389770507812,0.6109560132026672,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.25,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0
+4,tanimoto,778,296,0.7243947858472998,0.2756052141527002,0.2634961439588689,0.7365038560411311,0.25,0.75,0.07692307692307693,0.9230769230769231,41,0,disabled poi e3 cell,0.6943947672843933,0.7027027010917664,0.3529411852359772,0.7027027010917664,1.055643916130066,0.3870967626571655,0.3243243098258972,0.7199598550796509,0.43062645196914673,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.4166666865348816,256,16,2.8728382367882406e-05,0.34350344661565246,sum,15,37.0,10.0

reports/cv_report_hparam_search_5-splits_active-or_fp512.csv

@@ -0,0 +1,106 @@
+fold,group_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_inactive_perc,val_active_perc,val_inactive_perc,test_active_perc,test_inactive_perc,num_leaking_uniprot,num_leaking_smiles,disabled_embeddings,val_loss,val_acc,val_f1_score,val_hp_metric,val_opt_score,val_precision,val_recall,val_roc_auc,test_loss,test_acc,test_f1_score,test_hp_metric,test_opt_score,test_precision,test_recall,test_roc_auc,hparam_hidden_dim,hparam_batch_size,hparam_learning_rate,hparam_dropout,hparam_join_embeddings,hparam_smote_k_neighbors,train_unique_groups,val_unique_groups
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,,0.4779752790927887,0.7938461303710938,0.803519070148468,0.7938461303710938,1.597365140914917,0.7784090638160706,0.8303030133247375,0.8525378704071045,0.7571558356285095,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.6428571343421936,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled smiles,0.5329858064651489,0.7046154141426086,0.686274528503418,0.7046154141426086,1.3908898830413818,0.7446808218955994,0.6363636255264282,0.8123674392700195,0.6831188797950745,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.8035714030265808,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled poi,0.521600604057312,0.7815384864807129,0.7905604839324951,0.7815384864807129,1.572098970413208,0.7701149582862854,0.8121212124824524,0.8405492305755615,0.808697521686554,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6964285373687744,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled e3,0.4737321138381958,0.8092307448387146,0.8154761791229248,0.8092307448387146,1.6247069835662842,0.8011695742607117,0.8303030133247375,0.8609848022460938,0.755362868309021,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6428571939468384,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled cell,0.5050201416015625,0.7599999904632568,0.7636363506317139,0.7599999904632568,1.5236363410949707,0.7636363506317139,0.7636363506317139,0.8464962244033813,0.7608624696731567,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.6428571343421936,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled poi e3 smiles,0.613924503326416,0.6738461256027222,0.7055555582046509,0.6738461256027222,1.379401683807373,0.6512820720672607,0.7696969509124756,0.7204924821853638,0.6936572790145874,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.6339285373687744,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+0,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,60,154,disabled poi e3 cell,0.5270749926567078,0.766153872013092,0.7777777910232544,0.766153872013092,1.5439317226409912,0.7514124512672424,0.8060606122016907,0.8322348594665527,0.8978579640388489,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.5357142686843872,256,32,8.754730922153676e-05,0.37472256551941574,sum,10,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,,0.4796692430973053,0.818461537361145,0.8269794583320618,0.818461537361145,1.6454410552978516,0.8011363744735718,0.8545454740524292,0.8714962005615234,0.844270646572113,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.625,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled smiles,0.5189847350120544,0.7076923251152039,0.7382920384407043,0.7076923251152039,1.4459843635559082,0.6767676472663879,0.8121212124824524,0.7940341234207153,0.6580257415771484,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.7857142686843872,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled poi,0.4950762093067169,0.7815384864807129,0.7687296271324158,0.7815384864807129,1.5502681732177734,0.8309859037399292,0.7151514887809753,0.8669508099555969,1.0465905666351318,0.5333333611488342,0.3636363744735718,0.5333333611488342,0.896969735622406,0.6666666865348816,0.25,0.5535714626312256,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled e3,0.4642307162284851,0.7846153974533081,0.7988505959510803,0.7846153974533081,1.5834660530090332,0.7595628499984741,0.842424213886261,0.8705492615699768,0.7695695161819458,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5892857313156128,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled cell,0.467470645904541,0.7784615159034729,0.7831325531005859,0.7784615159034729,1.561594009399414,0.7784430980682373,0.7878788113594055,0.861060619354248,0.8525577783584595,0.46666666865348816,0.3333333432674408,0.46666666865348816,0.800000011920929,0.5,0.25,0.5714285373687744,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled poi e3 smiles,0.6026736497879028,0.6615384817123413,0.6357616186141968,0.6615384817123413,1.297300100326538,0.7007299065589905,0.581818163394928,0.7472727298736572,0.6728233098983765,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5982142686843872,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+1,random,1297,325,0.7996300863131935,0.2003699136868064,0.5065535851966075,0.49344641480339246,0.5076923076923077,0.49230769230769234,0.5333333333333333,0.4666666666666667,61,169,disabled poi e3 cell,0.4872961938381195,0.7753846049308777,0.8010899424552917,0.7753846049308777,1.5764745473861694,0.7277227640151978,0.8909090757369995,0.8578599095344543,0.9446551203727722,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.5,256,16,0.00011260470753032522,0.35464071804416036,concat,5,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,,0.6811585426330566,0.8179012537002563,0.8078175783157349,0.8179012537002563,1.6257188320159912,0.867132842540741,0.7560975551605225,0.9093749523162842,2.294311761856079,0.5333333611488342,0.4615384638309479,0.5333333611488342,0.9948718547821045,0.6000000238418579,0.375,0.5714285373687744,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled smiles,0.5465275049209595,0.6944444179534912,0.7211267352104187,0.6944444179534912,1.4155712127685547,0.6701570749282837,0.7804877758026123,0.7835365533828735,0.6441181898117065,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.7678571939468384,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled poi,0.4448951780796051,0.8148148059844971,0.8159509301185608,0.8148148059844971,1.630765676498413,0.8209876418113708,0.8109756112098694,0.8752286434173584,0.9886000156402588,0.46666666865348816,0.5,0.46666666865348816,0.9666666984558105,0.5,0.5,0.625,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled e3,0.4406956434249878,0.8179012537002563,0.8259587287902832,0.8179012537002563,1.6438599824905396,0.800000011920929,0.8536585569381714,0.8828506469726562,0.8885194659233093,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5714285969734192,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled cell,0.4869111180305481,0.7932098507881165,0.8184281587600708,0.7932098507881165,1.611638069152832,0.7365853786468506,0.9207317233085632,0.8755145072937012,0.8917879462242126,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5892857313156128,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled poi e3 smiles,0.6586140990257263,0.6358024477958679,0.6775956153869629,0.6358024477958679,1.3133981227874756,0.6138613820075989,0.7560975551605225,0.661413848400116,0.7291111350059509,0.5333333611488342,0.695652186870575,0.5333333611488342,1.2289855480194092,0.5333333611488342,1.0,0.5803571343421936,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+2,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,59,155,disabled poi e3 cell,0.454527348279953,0.7993826866149902,0.804804801940918,0.7993826866149902,1.6041874885559082,0.7928994297981262,0.8170731663703918,0.8674733638763428,1.0977221727371216,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5357142686843872,768,8,0.00014043847202960548,0.2342271701341171,sum,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,,0.7100628018379211,0.8024691343307495,0.8279569745063782,0.8024691343307495,1.6304261684417725,0.7403846383094788,0.9390243887901306,0.8950457572937012,0.8225985765457153,0.6666666865348816,0.7058823704719543,0.6666666865348816,1.372549057006836,0.6666666865348816,0.75,0.8214285373687744,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled smiles,0.5396817326545715,0.7037037014961243,0.7460317611694336,0.7037037014961243,1.449735403060913,0.65887850522995,0.8597561120986938,0.7995045185089111,0.6630275845527649,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.7857142686843872,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled poi,0.46624496579170227,0.7962962985038757,0.7950310707092285,0.7962962985038757,1.591327428817749,0.8101266026496887,0.7804877758026123,0.8652439713478088,0.7157770991325378,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6785714626312256,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled e3,0.46447545289993286,0.7777777910232544,0.7954545617103577,0.7777777910232544,1.5732324123382568,0.7446808218955994,0.8536585569381714,0.8742758631706238,0.5379350185394287,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.839285671710968,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled cell,0.45558297634124756,0.7839506268501282,0.7891566157341003,0.7839506268501282,1.5731072425842285,0.7797619104385376,0.7987805008888245,0.8745617866516113,0.7021691799163818,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.7142857313156128,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled poi e3 smiles,0.5869922637939453,0.6790123581886292,0.6809815764427185,0.6790123581886292,1.3599939346313477,0.6851851940155029,0.6768292784690857,0.762042760848999,0.6748043298721313,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.6339285373687744,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,disabled poi e3 cell,0.4739360213279724,0.7993826866149902,0.8082596063613892,0.7993826866149902,1.6076422929763794,0.7828571200370789,0.8353658318519592,0.8600800037384033,0.8164775967597961,0.46666666865348816,0.5,0.46666666865348816,0.9666666984558105,0.5,0.5,0.6071428060531616,768,16,0.00013793617886502396,0.21564131291275346,concat,3,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,,0.7737308740615845,0.6604938507080078,0.5564516186714172,0.6604938507080078,1.2169454097747803,0.8214285969734192,0.42073169350624084,0.8271722793579102,1.2307369709014893,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.6607142686843872,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled smiles,0.5881996750831604,0.6851851940155029,0.7197802066802979,0.6851851940155029,1.4049654006958008,0.6549999713897705,0.7987805008888245,0.7401105165481567,0.6815891265869141,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.7678571343421936,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled poi,0.5432699918746948,0.7530864477157593,0.74842768907547,0.7530864477157593,1.501514196395874,0.7727272510528564,0.7256097793579102,0.8218178153038025,0.8046753406524658,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6607142686843872,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled e3,0.5469839572906494,0.7345678806304932,0.7278481125831604,0.7345678806304932,1.4624159336090088,0.7565789222717285,0.7012194991111755,0.8274009227752686,0.8239162564277649,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.625,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled cell,0.5858917236328125,0.7407407164573669,0.7754010558128357,0.7407407164573669,1.5161417722702026,0.6904761791229248,0.8841463327407837,0.8296874761581421,0.8328282833099365,0.46666666865348816,0.6000000238418579,0.46666666865348816,1.0666667222976685,0.5,0.75,0.6964285373687744,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled poi e3 smiles,0.649834930896759,0.6296296119689941,0.5862069129943848,0.6296296119689941,1.215836524963379,0.6746031641960144,0.5182926654815674,0.6870617866516113,0.6609086990356445,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6517857313156128,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,disabled poi e3 cell,0.5440764427185059,0.7561728358268738,0.742671012878418,0.7561728358268738,1.4988439083099365,0.7972028255462646,0.6951219439506531,0.8200076222419739,0.897355318069458,0.46666666865348816,0.5,0.46666666865348816,0.9666666984558105,0.5,0.5,0.6071428060531616,256,16,0.00044286856429857213,0.6776131222693728,sum,12,,
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,,0.6824721693992615,0.5230769515037537,0.4804469347000122,0.5230769515037537,1.003523826599121,0.4961538314819336,0.46570396423339844,0.5662302374839783,0.7093271017074585,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.482142835855484,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled smiles,0.7585179209709167,0.6222222447395325,0.6102292537689209,0.6222222447395325,1.2324514389038086,0.5965517163276672,0.6245487332344055,0.6541680693626404,0.6437936425209045,0.7333333492279053,0.75,0.7333333492279053,1.4833333492279053,0.75,0.75,0.7142857313156128,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled poi,0.8561940789222717,0.5675213932991028,0.5048923492431641,0.5675213932991028,1.072413682937622,0.5512820482254028,0.46570396423339844,0.6264358758926392,0.8144600987434387,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6607142686843872,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled e3,0.9153916239738464,0.5914530158042908,0.5377175807952881,0.5914530158042908,1.1291706562042236,0.5791666507720947,0.5018050670623779,0.6198426485061646,0.9018877744674683,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.625,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled cell,0.9682061076164246,0.5589743852615356,0.5852090120315552,0.5589743852615356,1.1441833972930908,0.5275362133979797,0.6570397019386292,0.614996075630188,0.6076319217681885,0.7333333492279053,0.75,0.7333333492279053,1.4833333492279053,0.75,0.75,0.7857142686843872,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled poi e3 smiles,0.7362291812896729,0.5675213932991028,0.5143954157829285,0.5675213932991028,1.0819168090820312,0.5491803288459778,0.4837545156478882,0.5613073706626892,0.7299211025238037,0.5333333611488342,0.6315789222717285,0.5333333611488342,1.164912223815918,0.5454545617103577,0.75,0.5089285373687744,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,disabled poi e3 cell,0.8672426342964172,0.5777778029441833,0.5848739743232727,0.5777778029441833,1.162651777267456,0.5471698045730591,0.6281588673591614,0.6167483329772949,0.6824213862419128,0.7333333492279053,0.75,0.7333333492279053,1.4833333492279053,0.75,0.75,0.7142857313156128,256,32,2.370260698512687e-05,0.4115388447399388,concat,3,66.0,21.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,,0.6956441402435303,0.5426997542381287,0.5117647051811218,0.5426997542381287,1.0544644594192505,0.48603352904319763,0.5403726696968079,0.5511960983276367,0.6919254660606384,0.46666666865348816,0.6000000238418579,0.46666666865348816,1.0666667222976685,0.5,0.75,0.6071428656578064,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled smiles,0.6471428275108337,0.7162534594535828,0.7392405271530151,0.7162534594535828,1.4554939270019531,0.6239316463470459,0.9068322777748108,0.7234641313552856,0.6933107972145081,0.7333333492279053,0.6666666865348816,0.7333333492279053,1.4000000953674316,1.0,0.5,0.6964285969734192,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled poi,1.0827058553695679,0.5206611752510071,0.5347593426704407,0.5206611752510071,1.0554205179214478,0.46948355436325073,0.6211180090904236,0.5061804056167603,0.8700677156448364,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.5892857313156128,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled e3,0.8694989085197449,0.6115702390670776,0.591304361820221,0.6115702390670776,1.2028746604919434,0.554347813129425,0.6335403919219971,0.636338472366333,0.9702901244163513,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.5714285969734192,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled cell,0.9711199402809143,0.6088154315948486,0.605555534362793,0.6088154315948486,1.2143709659576416,0.5477386713027954,0.6770186424255371,0.6090031266212463,0.7688064575195312,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.6428571939468384,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled poi e3 smiles,0.7524796724319458,0.6666666865348816,0.7070217728614807,0.6666666865348816,1.3736884593963623,0.579365074634552,0.9068322777748108,0.7283070087432861,0.6670061349868774,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5892857313156128,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled poi e3 cell,1.0443087816238403,0.5261707901954651,0.40689656138420105,0.5261707901954651,0.9330673217773438,0.45736435055732727,0.3664596378803253,0.47446346282958984,1.157920002937317,0.5333333611488342,0.4615384638309479,0.5333333611488342,0.9948718547821045,0.6000000238418579,0.375,0.4642857313156128,256,32,3.3851835737025745e-05,0.7793063588277784,concat,7,73.0,14.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,,0.7017173767089844,0.6688741445541382,0.7126436829566956,0.6688741445541382,1.3815178871154785,0.729411780834198,0.6966292262077332,0.7033345103263855,0.7635921239852905,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.6964285969734192,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled smiles,0.672980010509491,0.5894039869308472,0.6666666865348816,0.5894039869308472,1.256070613861084,0.6391752362251282,0.6966292262077332,0.6354657411575317,0.6287158131599426,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.75,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled poi,0.8046675324440002,0.6423841118812561,0.6860465407371521,0.6423841118812561,1.3284306526184082,0.7108433842658997,0.6629213690757751,0.6649148464202881,0.9394022822380066,0.6666666865348816,0.7058823704719543,0.6666666865348816,1.372549057006836,0.6666666865348816,0.75,0.625,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled e3,0.8483209609985352,0.6225165724754333,0.6627218723297119,0.6225165724754333,1.28523850440979,0.699999988079071,0.6292135119438171,0.6678144335746765,0.8783318996429443,0.5333333611488342,0.4615384638309479,0.5333333611488342,0.9948718547821045,0.6000000238418579,0.375,0.6785714626312256,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled cell,0.8779577016830444,0.6158940196037292,0.6419752836227417,0.6158940196037292,1.2578692436218262,0.7123287916183472,0.584269642829895,0.6447082757949829,0.7685146331787109,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6964285373687744,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled poi e3 smiles,0.7894202470779419,0.5761589407920837,0.604938268661499,0.5761589407920837,1.1810972690582275,0.6712328791618347,0.550561785697937,0.5758427381515503,0.6334865093231201,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.7232142686843872,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled poi e3 cell,0.8032029271125793,0.6357616186141968,0.6961326003074646,0.6357616186141968,1.3318941593170166,0.6847826242446899,0.7078651785850525,0.6527727842330933,1.1245901584625244,0.5333333611488342,0.6315789222717285,0.5333333611488342,1.164912223815918,0.5454545617103577,0.75,0.625,256,8,0.0001322628127476588,0.7553049720956354,sum,15,74.0,13.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,,0.7997830510139465,0.5911949872970581,0.5779221057891846,0.5911949872970581,1.1691170930862427,0.6357142925262451,0.5297619104385376,0.6329365372657776,0.8700001835823059,0.5333333611488342,0.4615384638309479,0.5333333611488342,0.9948718547821045,0.6000000238418579,0.375,0.4821428656578064,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled smiles,0.8978493213653564,0.553459107875824,0.5722891688346863,0.553459107875824,1.1257482767105103,0.5792682766914368,0.5654761791229248,0.6120436191558838,0.7318023443222046,0.7333333492279053,0.6666666865348816,0.7333333492279053,1.4000000953674316,1.0,0.5,0.7678571343421936,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled poi,0.7776672840118408,0.6226415038108826,0.6551724076271057,0.6226415038108826,1.2778139114379883,0.6333333253860474,0.6785714030265808,0.6633729934692383,0.7581737637519836,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.6428571343421936,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled e3,1.0303740501403809,0.553459107875824,0.4701492488384247,0.553459107875824,1.0236083269119263,0.6299999952316284,0.375,0.655238151550293,1.0681126117706299,0.6666666865348816,0.5454545617103577,0.6666666865348816,1.2121212482452393,1.0,0.375,0.5714285373687744,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled cell,0.8984252214431763,0.5880503058433533,0.6018236875534058,0.5880503058433533,1.1898739337921143,0.6149068474769592,0.5892857313156128,0.6221230030059814,0.7494574189186096,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5714285373687744,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled poi e3 smiles,0.6537907719612122,0.6163522005081177,0.6163522005081177,0.6163522005081177,1.2327044010162354,0.653333306312561,0.5833333134651184,0.6537896394729614,0.6933600306510925,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5982142686843872,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled poi e3 cell,0.789810061454773,0.5849056839942932,0.6024096608161926,0.5849056839942932,1.1873153448104858,0.6097561120986938,0.5952380895614624,0.6414086818695068,0.7943658232688904,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5714285373687744,768,8,1.4023622034983061e-05,0.17364599828723307,sum,13,66.0,21.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,,0.6188333630561829,0.6731707453727722,0.7330677509307861,0.6731707453727722,1.4062385559082031,0.7419354915618896,0.7244094610214233,0.7168383002281189,0.7959364056587219,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.4464285373687744,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled smiles,0.8983283042907715,0.5463414788246155,0.607594907283783,0.5463414788246155,1.1539363861083984,0.6545454263687134,0.5669291615486145,0.5143852233886719,0.656104326248169,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.785714328289032,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled poi,0.7992793321609497,0.6536585092544556,0.7148594260215759,0.6536585092544556,1.3685178756713867,0.7295082211494446,0.7007874250411987,0.6965475082397461,0.9470214247703552,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5892857313156128,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled e3,0.7767815589904785,0.6487804651260376,0.7251908183097839,0.6487804651260376,1.3739712238311768,0.7037037014961243,0.748031497001648,0.6765596866607666,0.8279237151145935,0.6666666865348816,0.7058823704719543,0.6666666865348816,1.372549057006836,0.6666666865348816,0.75,0.5714285373687744,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled cell,0.7587205171585083,0.6439024209976196,0.7091633677482605,0.6439024209976196,1.3530657291412354,0.7177419066429138,0.7007874250411987,0.6879668831825256,0.8085011839866638,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.6071428656578064,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled poi e3 smiles,0.8121052980422974,0.44878047704696655,0.47441861033439636,0.44878047704696655,0.9231990575790405,0.5795454382896423,0.4015747904777527,0.41686856746673584,0.6727401614189148,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.6160714626312256,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled poi e3 cell,0.674014151096344,0.6926829218864441,0.7224669456481934,0.6926829218864441,1.4151499271392822,0.8199999928474426,0.6456692814826965,0.7463658452033997,1.0044059753417969,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5178571343421936,768,32,1.904127393430868e-05,0.16747262226090098,sum,11,69.0,18.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,,0.5541057586669922,0.7093750238418579,0.6759582161903381,0.7093750238418579,1.3853332996368408,0.7132353186607361,0.6423841118812561,0.8009326457977295,0.8156429529190063,0.5333333611488342,0.3636363744735718,0.5333333611488342,0.896969735622406,0.6666666865348816,0.25,0.5714285373687744,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled smiles,0.5770112872123718,0.6781250238418579,0.6281588673591614,0.6781250238418579,1.306283950805664,0.6904761791229248,0.5761589407920837,0.7609623670578003,0.8381537795066833,0.6666666865348816,0.5454545617103577,0.6666666865348816,1.2121212482452393,1.0,0.375,0.6964285969734192,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled poi,0.6204286217689514,0.7406250238418579,0.6844106316566467,0.7406250238418579,1.4250357151031494,0.8035714030265808,0.5960264801979065,0.8211137056350708,1.0280094146728516,0.46666666865348816,0.3333333432674408,0.46666666865348816,0.800000011920929,0.5,0.25,0.6071428656578064,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled e3,0.5594940781593323,0.7437499761581421,0.75,0.7437499761581421,1.493749976158142,0.694915235042572,0.8145695328712463,0.8246405124664307,0.6136658191680908,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.714285671710968,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled cell,0.5981546640396118,0.768750011920929,0.7643312215805054,0.768750011920929,1.533081293106079,0.7361963391304016,0.7947019934654236,0.8042047023773193,0.7782644629478455,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.625,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled poi e3 smiles,0.6006653904914856,0.6781250238418579,0.6750788688659668,0.6781250238418579,1.3532038927078247,0.6445783376693726,0.7086092829704285,0.7411536574363708,0.7000010013580322,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.5446428656578064,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+0,tanimoto,1302,320,0.8027127003699137,0.19728729963008632,0.5153609831029186,0.4846390168970814,0.471875,0.528125,0.5333333333333333,0.4666666666666667,48,0,disabled poi e3 cell,0.595572292804718,0.7437499761581421,0.7152777910232544,0.7437499761581421,1.4590277671813965,0.7518247961997986,0.6821191906929016,0.8018535375595093,1.0155388116836548,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.4999999701976776,512,16,2.7781682968120603e-05,0.2539329989843607,sum,11,90.0,23.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,,0.5841307044029236,0.746268630027771,0.7384615540504456,0.746268630027771,1.4847302436828613,0.75,0.7272727489471436,0.8060939908027649,0.9095832109451294,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5714285373687744,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled smiles,0.5308560132980347,0.7276119589805603,0.7224334478378296,0.7276119589805603,1.4500453472137451,0.7251908183097839,0.7196969985961914,0.8039773106575012,0.6361650824546814,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.8214285373687744,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled poi,0.5849429368972778,0.7276119589805603,0.7402135133743286,0.7276119589805603,1.4678254127502441,0.6979866027832031,0.7878788113594055,0.7972927689552307,0.8147440552711487,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5892857313156128,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled e3,0.6248289942741394,0.7126865386962891,0.6831275820732117,0.7126865386962891,1.3958141803741455,0.7477477192878723,0.6287878751754761,0.7948417663574219,0.9598411917686462,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.6071428060531616,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled cell,0.5872834920883179,0.7126865386962891,0.7298245429992676,0.7126865386962891,1.4425110816955566,0.6797385811805725,0.7878788113594055,0.7965964674949646,0.678235650062561,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.6428571343421936,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled poi e3 smiles,0.6118500828742981,0.6753731369972229,0.6533864736557007,0.6753731369972229,1.3287596702575684,0.6890756487846375,0.6212121248245239,0.7398897409439087,0.6753880381584167,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.6517857313156128,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+1,tanimoto,1354,268,0.8347718865598027,0.16522811344019728,0.5096011816838996,0.49039881831610044,0.4925373134328358,0.5074626865671642,0.5333333333333333,0.4666666666666667,55,0,disabled poi e3 cell,0.5903911590576172,0.6828358173370361,0.6530612111091614,0.6828358173370361,1.3358969688415527,0.7079645991325378,0.6060606241226196,0.7769886255264282,0.836719274520874,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6071428656578064,512,16,4.060842196508488e-05,0.14714982512895747,concat,12,93.0,20.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,,0.6360348463058472,0.6677316427230835,0.6388888955116272,0.6677316427230835,1.3066205978393555,0.7244094610214233,0.5714285969734192,0.7316116094589233,0.7932903170585632,0.6666666865348816,0.5454545617103577,0.6666666865348816,1.2121212482452393,1.0,0.375,0.5535714030265808,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled smiles,0.5640249252319336,0.7092651724815369,0.7234042286872864,0.7092651724815369,1.4326694011688232,0.7083333134651184,0.739130437374115,0.7728220224380493,0.7300512194633484,0.800000011920929,0.7692307829856873,0.800000011920929,1.5692307949066162,1.0,0.625,0.75,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled poi,0.7827030420303345,0.6453673839569092,0.6262626051902771,0.6453673839569092,1.271630048751831,0.6838235259056091,0.5776397585868835,0.7202516794204712,0.828856885433197,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6964285373687744,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled e3,0.7780402302742004,0.6837060451507568,0.6451612710952759,0.6837060451507568,1.3288673162460327,0.7627118825912476,0.5590062141418457,0.7441157102584839,0.9612613916397095,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.5714285373687744,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled cell,0.7919321060180664,0.6709265112876892,0.6600660085678101,0.6709265112876892,1.3309924602508545,0.7042253613471985,0.6211180090904236,0.7193118333816528,0.7803268432617188,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6785714626312256,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled poi e3 smiles,0.6446638107299805,0.6325878500938416,0.6101694703102112,0.6325878500938416,1.2427573204040527,0.6716417670249939,0.5590062141418457,0.6864171028137207,0.65237957239151,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.651785671710968,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+2,tanimoto,1309,313,0.8070283600493219,0.19297163995067818,0.5049656226126814,0.4950343773873186,0.5143769968051118,0.48562300319488816,0.5333333333333333,0.4666666666666667,51,0,disabled poi e3 cell,0.9473688006401062,0.6293929815292358,0.48672565817832947,0.6293929815292358,1.1161186695098877,0.8461538553237915,0.34161490201950073,0.7193323373794556,1.072669506072998,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.5357142686843872,768,16,1.2193282352387358e-05,0.15853123377498063,concat,6,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,,0.5538404583930969,0.7157190442085266,0.7550432085990906,0.7157190442085266,1.4707622528076172,0.7119565010070801,0.803680956363678,0.8049215078353882,0.8561996817588806,0.46666666865348816,0.5,0.46666666865348816,0.9666666984558105,0.5,0.5,0.482142835855484,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled smiles,0.5381914973258972,0.7324414849281311,0.7633135914802551,0.7324414849281311,1.4957550764083862,0.7371428608894348,0.7914110422134399,0.7865617275238037,0.6309652328491211,0.800000011920929,0.800000011920929,0.800000011920929,1.600000023841858,0.8571428656578064,0.75,0.75,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled poi,0.5708594918251038,0.7290970087051392,0.7596439123153687,0.7290970087051392,1.4887409210205078,0.7356321811676025,0.7852760553359985,0.8073574900627136,1.0456968545913696,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5357142686843872,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled e3,0.5888528227806091,0.7424749135971069,0.7878788113594055,0.7424749135971069,1.5303537845611572,0.7149999737739563,0.8773006200790405,0.824905276298523,0.8909748196601868,0.46666666865348816,0.5,0.46666666865348816,0.9666666984558105,0.5,0.5,0.5357142686843872,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled cell,0.5411249399185181,0.7424749135971069,0.7768115997314453,0.7424749135971069,1.5192865133285522,0.7362637519836426,0.8220859169960022,0.8232136368751526,0.8800402283668518,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.625,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled poi e3 smiles,0.6316320300102234,0.6755852699279785,0.6798679828643799,0.6755852699279785,1.3554532527923584,0.7357142567634583,0.6319018602371216,0.6993414163589478,0.6706588268280029,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5982142686843872,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+3,tanimoto,1323,299,0.8156596794081381,0.1843403205918619,0.4981103552532124,0.5018896447467877,0.5451505016722408,0.45484949832775917,0.5333333333333333,0.4666666666666667,43,0,disabled poi e3 cell,0.5657870173454285,0.739130437374115,0.7577639818191528,0.739130437374115,1.496894359588623,0.7672955989837646,0.7484662532806396,0.8136051893234253,1.0213404893875122,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.5535714626312256,768,32,3.854431879513688e-05,0.4958381131556043,sum,15,90.0,23.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,,0.6074085831642151,0.6824644804000854,0.6824644804000854,0.6824644804000854,1.364928960800171,0.695652186870575,0.669767439365387,0.7582293748855591,0.7361732721328735,0.5333333611488342,0.4615384638309479,0.5333333611488342,0.9948718547821045,0.6000000238418579,0.375,0.7142857313156128,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled smiles,0.586365282535553,0.6374407410621643,0.6399999856948853,0.6374407410621643,1.2774407863616943,0.6476190686225891,0.6325581669807434,0.7355016469955444,0.6844255924224854,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.75,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled poi,0.6536142826080322,0.670616090297699,0.6584766507148743,0.670616090297699,1.3290927410125732,0.6979166865348816,0.6232557892799377,0.7533648014068604,0.8866004943847656,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.625,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled e3,0.6359779834747314,0.6990521550178528,0.6801007390022278,0.6990521550178528,1.3791528940200806,0.7417582273483276,0.6279069781303406,0.7843163013458252,0.8176878690719604,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.625,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled cell,0.6421462297439575,0.6729857921600342,0.6634146571159363,0.6729857921600342,1.3364005088806152,0.6974359154701233,0.6325581669807434,0.7629928588867188,0.7669152021408081,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.6607142686843872,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled poi e3 smiles,0.6268060803413391,0.6255924105644226,0.6127451062202454,0.6255924105644226,1.238337516784668,0.6476684212684631,0.5813953280448914,0.7007639408111572,0.7000263929367065,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.5625,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0
+4,tanimoto,1200,422,0.7398273736128237,0.2601726263871763,0.5058333333333334,0.49416666666666664,0.509478672985782,0.490521327014218,0.5333333333333333,0.4666666666666667,57,0,disabled poi e3 cell,0.6367276906967163,0.6919431090354919,0.7004608511924744,0.6919431090354919,1.3924039602279663,0.6940639019012451,0.7069767713546753,0.7558251619338989,0.8428930640220642,0.6666666865348816,0.6153846383094788,0.6666666865348816,1.2820513248443604,0.800000011920929,0.5,0.6071428656578064,512,32,4.2826946014010996e-05,0.4649026116389338,concat,8,89.0,24.0