Updated eports

notebooks/protac_degradation_predictor.py

@@ -959,6 +959,7 @@ def main(
     if not os.path.exists('../reports'):
         os.makedirs('../reports')
 
+    report = []
     for split_type, indeces in test_indeces.items():
         active_df = protac_df[protac_df[active_col].notna()].copy()
         test_df = active_df.loc[indeces]
@@ -979,7 +980,6 @@ def main(
         # Start the CV over the folds
         X = train_val_df.drop(columns=active_col)
         y = train_val_df[active_col].tolist()
-        report = []
         for k, (train_index, val_index) in enumerate(kf.split(X, y, group)):
             print('-' * 100)
             print(f'Starting CV for group type: {split_type}, fold: {k}')
@@ -997,21 +997,20 @@ def main(
                 'val_len': len(val_df),
                 'train_perc': len(train_df) / len(train_val_df),
                 'val_perc': len(val_df) / len(train_val_df),
-                'train_active_perc': train_df[active_col].sum() / len(train_df) * 100,
-                'train_inactive_perc': (len(train_df) - train_df[active_col].sum()) / len(train_df) * 100,
-                'val_active_perc': val_df[active_col].sum() / len(val_df) * 100,
-                'val_inactive_perc': (len(val_df) - val_df[active_col].sum()) / len(val_df) * 100,
+                'train_active_perc': train_df[active_col].sum() / len(train_df),
+                'train_inactive_perc': (len(train_df) - train_df[active_col].sum()) / len(train_df),
+                'val_active_perc': val_df[active_col].sum() / len(val_df),
+                'val_inactive_perc': (len(val_df) - val_df[active_col].sum()) / len(val_df),
                 'test_active_perc': test_df[active_col].sum() / len(test_df),
                 'test_inactive_perc': (len(test_df) - test_df[active_col].sum()) / len(test_df),
                 'num_leaking_uniprot': len(leaking_uniprot),
                 'num_leaking_smiles': len(leaking_smiles),
-                'train_leaking_uniprot_perc': len(train_df[train_df['Uniprot'].isin(leaking_uniprot)]) / len(train_df) * 100,
-                'train_leaking_smiles_perc': len(train_df[train_df['Smiles'].isin(leaking_smiles)]) / len(train_df) * 100,
+                'train_leaking_uniprot_perc': len(train_df[train_df['Uniprot'].isin(leaking_uniprot)]) / len(train_df),
+                'train_leaking_smiles_perc': len(train_df[train_df['Smiles'].isin(leaking_smiles)]) / len(train_df),
             }
             if split_type != 'random':
                 stats['train_unique_groups'] = len(np.unique(group[train_index]))
                 stats['val_unique_groups'] = len(np.unique(group[val_index]))
-            report.append(stats)
             
             # Train and evaluate the model
             model, trainer, metrics = hyperparameter_tuning_and_training(

reports/cv_report_hparam_search_5-splits_Active_Dmax_0.6_pDC50_6.0_test_split_0.1.csv

@@ -1,36 +1,121 @@
-fold,split_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,train_leaking_uniprot_perc,train_leaking_smiles_perc,train_unique_groups,val_unique_groups,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_join_embeddings,hparam_smote_k_neighbors,hparam_use_smote,hparam_apply_scaling,hparam_dropout,disabled_embeddings
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-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.7283293604850769,0.4115044176578522,0.3448275923728943,0.4115044176578522,0.7563320398330688,0.46052631735801697,0.27559053897857666,0.41660699248313904,0.715801477432251,0.47058823704719543,0.3661971688270569,0.47058823704719543,0.8367854356765747,0.5199999809265137,0.28260868787765503,0.48467111587524414,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled poi e3 cell
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.652347207069397,0.5309734344482422,0.5725806355476379,0.5309734344482422,1.1035540103912354,0.586776852607727,0.5590550899505615,0.5739282369613647,0.7233818769454956,0.5529412031173706,0.6041666865348816,0.5529412031173706,1.1571078300476074,0.5799999833106995,0.6304348111152649,0.5535116791725159,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.7046996355056763,0.5132743120193481,0.5736433863639832,0.5132743120193481,1.0869176387786865,0.5648854970932007,0.5826771855354309,0.4632943570613861,0.7139391303062439,0.48235294222831726,0.5416666865348816,0.48235294222831726,1.0240195989608765,0.5199999809265137,0.5652173757553101,0.5008361339569092,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled poi
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.969575822353363,0.47787609696388245,0.28915661573410034,0.47787609696388245,0.7670327425003052,0.6153846383094788,0.18897637724876404,0.48289984464645386,0.7674039006233215,0.529411792755127,0.4117647111415863,0.529411792755127,0.9411765336990356,0.6363636255264282,0.30434781312942505,0.595596432685852,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled cell
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.8798069953918457,0.4690265357494354,0.25925925374031067,0.4690265357494354,0.7282857894897461,0.6000000238418579,0.16535432636737823,0.5483576059341431,0.7150194048881531,0.5529412031173706,0.5,0.5529412031173706,1.0529412031173706,0.6333333253860474,0.41304346919059753,0.601170539855957,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled smiles
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.7589913010597229,0.47345131635665894,0.5142857432365417,0.47345131635665894,0.9877370595932007,0.5338982939720154,0.4960629940032959,0.4707309305667877,0.7433217167854309,0.5411764979362488,0.642201840877533,0.5411764979362488,1.1833783388137817,0.5555555820465088,0.760869562625885,0.5158863067626953,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled e3 cell
-3,uniprot,546,226,0.7072538860103627,0.2927461139896373,48.35164835164835,51.64835164835166,56.19469026548673,43.80530973451327,0.5411764705882353,0.4588235294117647,0,8,0.0,4.029304029304029,27,7,0.7283293604850769,0.4115044176578522,0.3448275923728943,0.4115044176578522,0.7563320398330688,0.46052631735801697,0.27559053897857666,0.41660699248313904,0.715801477432251,0.47058823704719543,0.3661971688270569,0.47058823704719543,0.8367854356765747,0.5199999809265137,0.28260868787765503,0.48467111587524414,256,32,1.112328743437336e-05,concat,12,True,True,0.4394609073377119,disabled poi e3 cell
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.8284885883331299,0.27848100662231445,0.27848100662231445,0.27848100662231445,0.5569620132446289,0.4583333432674408,0.20000000298023224,0.2859848439693451,0.7320193648338318,0.5529412031173706,0.5365853905677795,0.5529412031173706,1.089526653289795,0.6111111044883728,0.47826087474823,0.5309364199638367,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled poi e3 cell
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.6078348159790039,0.6582278609275818,0.787401556968689,0.6582278609275818,1.445629358291626,0.6944444179534912,0.9090909361839294,0.6772726774215698,1.0496050119400024,0.5411764979362488,0.5411764979362488,0.5411764979362488,1.0823529958724976,0.5897436141967773,0.5,0.5222964882850647,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.9212656021118164,0.4177215099334717,0.34285715222358704,0.4177215099334717,0.7605786323547363,0.800000011920929,0.2181818187236786,0.48636364936828613,0.87529456615448,0.48235294222831726,0.2666666805744171,0.48235294222831726,0.7490196228027344,0.5714285969734192,0.17391304671764374,0.4902452230453491,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled poi
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,1.0345206260681152,0.3037974536418915,0.0,0.3037974536418915,0.3037974536418915,0.0,0.0,0.5859848260879517,0.8780678510665894,0.5529412031173706,0.29629629850387573,0.5529412031173706,0.8492375016212463,1.0,0.17391304671764374,0.5236900448799133,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled cell
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.544693112373352,0.6708860993385315,0.7903226017951965,0.6708860993385315,1.461208701133728,0.7101449370384216,0.8909090757369995,0.729924201965332,0.7914984226226807,0.6117647290229797,0.6373626589775085,0.6117647290229797,1.2491273880004883,0.644444465637207,0.6304348111152649,0.6284838318824768,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled smiles
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.6994350552558899,0.5316455960273743,0.5747126340866089,0.5316455960273743,1.106358289718628,0.78125,0.4545454680919647,0.6056817770004272,0.7716601490974426,0.4000000059604645,0.4395604431629181,0.4000000059604645,0.8395604491233826,0.4444444477558136,0.43478259444236755,0.4194537401199341,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled e3 cell
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,48.484848484848484,51.515151515151516,69.62025316455697,30.37974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,1.443001443001443,30,4,0.8284885883331299,0.27848100662231445,0.27848100662231445,0.27848100662231445,0.5569620132446289,0.4583333432674408,0.20000000298023224,0.2859848439693451,0.7320193648338318,0.5529412031173706,0.5365853905677795,0.5529412031173706,1.089526653289795,0.6111111044883728,0.47826087474823,0.5309364199638367,512,8,1.6288676258334464e-05,beginning,5,False,True,0.4070389054878136,disabled poi e3 cell
+fold,split_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,train_leaking_uniprot_perc,train_leaking_smiles_perc,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_join_embeddings,hparam_smote_k_neighbors,hparam_use_smote,hparam_apply_scaling,hparam_dropout,disabled_embeddings,train_unique_groups,val_unique_groups
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.43331432342529297,0.8387096524238586,0.8466257452964783,0.8387096524238586,1.685335397720337,0.8313252925872803,0.862500011920929,0.903499960899353,0.7518777847290039,0.7325581312179565,0.7526881694793701,0.7325581312179565,1.4852463006973267,0.6603773832321167,0.875,0.791304349899292,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,,,
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.5447725057601929,0.7419354915618896,0.7368420958518982,0.7419354915618896,1.4787776470184326,0.7777777910232544,0.699999988079071,0.8381665945053101,0.7171375751495361,0.7325581312179565,0.7472527623176575,0.7325581312179565,1.4798109531402588,0.6666666865348816,0.8500000238418579,0.7657608985900879,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,disabled poi,,
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.4832473695278168,0.7935484051704407,0.8024691343307495,0.7935484051704407,1.596017599105835,0.792682945728302,0.8125,0.8530000448226929,0.6750935912132263,0.6744186282157898,0.695652186870575,0.6744186282157898,1.3700708150863647,0.6153846383094788,0.800000011920929,0.7665760517120361,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,disabled cell,,
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.4858929514884949,0.7870967984199524,0.8156424760818481,0.7870967984199524,1.6027393341064453,0.7373737096786499,0.9125000238418579,0.8248333930969238,0.6954793930053711,0.6627907156944275,0.7184466123580933,0.6627907156944275,1.381237268447876,0.5873016119003296,0.925000011920929,0.729891300201416,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,disabled smiles,,
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.5218986868858337,0.7870967984199524,0.800000011920929,0.7870967984199524,1.5870968103408813,0.7764706015586853,0.824999988079071,0.828000009059906,0.6730971932411194,0.6744186282157898,0.7021276354789734,0.6744186282157898,1.3765462636947632,0.6111111044883728,0.824999988079071,0.7720109224319458,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,disabled e3 cell,,
+0,random,616,155,0.7989623865110247,0.20103761348897536,0.5146103896103896,0.48538961038961037,0.5161290322580645,0.4838709677419355,0.46511627906976744,0.5348837209302325,41,60,0.8863636363636364,0.1461038961038961,0.5991897583007812,0.7096773982048035,0.7457627058029175,0.7096773982048035,1.4554400444030762,0.6804123520851135,0.824999988079071,0.7649999856948853,0.6710871458053589,0.6860465407371521,0.7096773982048035,0.6860465407371521,1.3957239389419556,0.6226415038108826,0.824999988079071,0.7464674115180969,512,32,5.601155031839744e-05,concat,6,True,True,0.1194606735771354,disabled poi e3 cell,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.3727586269378662,0.8246753215789795,0.8343558311462402,0.8246753215789795,1.6590311527252197,0.8192771077156067,0.8500000238418579,0.9097973108291626,0.8269526362419128,0.6976743936538696,0.7111111283302307,0.6976743936538696,1.4087855815887451,0.6399999856948853,0.800000011920929,0.7641304135322571,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.4481317698955536,0.7597402334213257,0.758169949054718,0.7597402334213257,1.5179102420806885,0.7945205569267273,0.7250000238418579,0.8844594955444336,0.6340308785438538,0.6627907156944275,0.6741573214530945,0.6627907156944275,1.336948037147522,0.6122449040412903,0.75,0.7836956977844238,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,disabled poi,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.4892237186431885,0.7532467246055603,0.7564102411270142,0.7532467246055603,1.5096569061279297,0.7763158082962036,0.737500011920929,0.847466230392456,0.6310954093933105,0.6744186282157898,0.6818181872367859,0.6744186282157898,1.3562368154525757,0.625,0.75,0.773097813129425,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,disabled cell,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.41230952739715576,0.798701286315918,0.8074533939361572,0.798701286315918,1.6061546802520752,0.8024691343307495,0.8125,0.8868243098258972,0.6169177293777466,0.6860465407371521,0.7157894968986511,0.6860465407371521,1.4018360376358032,0.6181818246841431,0.8500000238418579,0.7497282028198242,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,disabled smiles,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.4749085009098053,0.7922077775001526,0.8024691343307495,0.7922077775001526,1.5946769714355469,0.792682945728302,0.8125,0.8559122085571289,0.6275623440742493,0.6162790656089783,0.6292135119438171,0.6162790656089783,1.2454925775527954,0.5714285969734192,0.699999988079071,0.7845109105110168,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,disabled e3 cell,,
+1,random,617,154,0.8002594033722439,0.19974059662775617,0.513776337115073,0.4862236628849271,0.5194805194805194,0.4805194805194805,0.46511627906976744,0.5348837209302325,43,71,0.9205834683954619,0.1880064829821718,0.5738162994384766,0.6883116960525513,0.6842105388641357,0.6883116960525513,1.372522234916687,0.7222222089767456,0.6499999761581421,0.790878415107727,0.6658521890640259,0.6395348906517029,0.6352941393852234,0.6395348906517029,1.2748290300369263,0.6000000238418579,0.675000011920929,0.720380425453186,768,8,3.6864013434452964e-05,sum,9,False,True,0.2776739335318258,disabled poi e3 cell,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.47632575035095215,0.850649356842041,0.8496732115745544,0.850649356842041,1.7003226280212402,0.8783783912658691,0.8227847814559937,0.900253176689148,0.700722336769104,0.7093023061752319,0.7368420958518982,0.7093023061752319,1.4461443424224854,0.6363636255264282,0.875,0.772826075553894,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.5569040179252625,0.7532467246055603,0.762499988079071,0.7532467246055603,1.5157467126846313,0.7530864477157593,0.7721518874168396,0.8180590271949768,0.7457206845283508,0.6744186282157898,0.7083333134651184,0.6744186282157898,1.3827519416809082,0.6071428656578064,0.8500000238418579,0.7385870218276978,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,disabled poi,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.5525828003883362,0.7727272510528564,0.761904776096344,0.7727272510528564,1.5346319675445557,0.8235294222831726,0.7088607549667358,0.8659071922302246,0.7164972424507141,0.6860465407371521,0.6966292262077332,0.6860465407371521,1.3826757669448853,0.6326530575752258,0.7749999761581421,0.752445638179779,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,disabled cell,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.5143927335739136,0.8116883039474487,0.8220859169960022,0.8116883039474487,1.6337742805480957,0.7976190447807312,0.8481012582778931,0.839409351348877,0.6856086254119873,0.6627907156944275,0.7184466123580933,0.6627907156944275,1.381237268447876,0.5873016119003296,0.925000011920929,0.7372282147407532,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,disabled smiles,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.5504748225212097,0.7532467246055603,0.762499988079071,0.7532467246055603,1.5157467126846313,0.7530864477157593,0.7721518874168396,0.8324894309043884,0.7209012508392334,0.6744186282157898,0.7021276354789734,0.6744186282157898,1.3765462636947632,0.6111111044883728,0.824999988079071,0.74048912525177,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,disabled e3 cell,,
+2,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,43,54,0.9141004862236629,0.14424635332252836,0.5665246248245239,0.7662337422370911,0.7631579041481018,0.7662337422370911,1.5293916463851929,0.7945205569267273,0.7341772317886353,0.8203375339508057,0.8080471754074097,0.6279069781303406,0.6521739363670349,0.6279069781303406,1.2800809144973755,0.5769230723381042,0.75,0.6937500238418579,512,16,2.4013417167584638e-05,concat,3,False,True,0.1285651118242937,disabled poi e3 cell,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.3858301341533661,0.8571428656578064,0.8705882430076599,0.8571428656578064,1.7277311086654663,0.8131868243217468,0.9367088675498962,0.9027848243713379,0.7138927578926086,0.7209302186965942,0.7446808218955994,0.7209302186965942,1.4656109809875488,0.6481481194496155,0.875,0.7646738886833191,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.49829259514808655,0.7727272510528564,0.7904191613197327,0.7727272510528564,1.5631463527679443,0.75,0.8354430198669434,0.8447257280349731,0.7518917322158813,0.6744186282157898,0.7021276354789734,0.6744186282157898,1.3765462636947632,0.6111111044883728,0.824999988079071,0.7353261113166809,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,disabled poi,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.48658961057662964,0.7597402334213257,0.7932960987091064,0.7597402334213257,1.5530363321304321,0.7099999785423279,0.8987341523170471,0.8383122682571411,0.7074617147445679,0.6395348906517029,0.6804123520851135,0.6395348906517029,1.3199472427368164,0.5789473652839661,0.824999988079071,0.7252717614173889,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,disabled cell,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.4103379547595978,0.8116883039474487,0.8379888534545898,0.8116883039474487,1.6496771574020386,0.75,0.949367105960846,0.8879324793815613,0.6909624338150024,0.6279069781303406,0.698113203048706,0.6279069781303406,1.3260202407836914,0.560606062412262,0.925000011920929,0.7214673757553101,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,disabled smiles,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.5219790935516357,0.7532467246055603,0.7710843086242676,0.7532467246055603,1.5243310928344727,0.7356321811676025,0.8101266026496887,0.8135020732879639,0.6931883692741394,0.6744186282157898,0.695652186870575,0.6744186282157898,1.3700708150863647,0.6153846383094788,0.800000011920929,0.707880437374115,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,disabled e3 cell,,
+3,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,38,69,0.8768233387358185,0.1620745542949757,0.6119369864463806,0.7142857313156128,0.7634408473968506,0.7142857313156128,1.4777265787124634,0.663551390171051,0.8987341523170471,0.7726582288742065,0.7931311130523682,0.6162790656089783,0.6732673048973083,0.6162790656089783,1.2895463705062866,0.5573770403862,0.8500000238418579,0.664945662021637,256,32,1.9371068581747328e-05,beginning,5,True,True,0.32661927895710785,disabled poi e3 cell,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.43822330236434937,0.8571428656578064,0.8674699068069458,0.8571428656578064,1.7246127128601074,0.8275862336158752,0.9113923907279968,0.90666663646698,0.7828519344329834,0.7093023061752319,0.7422680258750916,0.7093023061752319,1.4515702724456787,0.6315789222717285,0.8999999761581421,0.801086962223053,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.4924813210964203,0.7857142686843872,0.8092485666275024,0.7857142686843872,1.5949628353118896,0.7446808218955994,0.8860759735107422,0.8637974262237549,0.7550337314605713,0.6860465407371521,0.7216494679450989,0.6860465407371521,1.407696008682251,0.6140350699424744,0.875,0.8038043975830078,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,disabled poi,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.4874075949192047,0.798701286315918,0.7973856329917908,0.798701286315918,1.5960869789123535,0.8243243098258972,0.7721518874168396,0.854767918586731,0.6706291437149048,0.6744186282157898,0.6888889074325562,0.6744186282157898,1.3633074760437012,0.6200000047683716,0.7749999761581421,0.78125,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,disabled cell,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.45279332995414734,0.7857142686843872,0.8047337532043457,0.7857142686843872,1.590448021888733,0.7555555701255798,0.8607594966888428,0.8741772174835205,0.6685457229614258,0.6744186282157898,0.7254902124404907,0.6744186282157898,1.3999087810516357,0.5967742204666138,0.925000011920929,0.748641312122345,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,disabled smiles,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.5145543813705444,0.7272727489471436,0.7200000286102295,0.7272727489471436,1.447272777557373,0.7605633735656738,0.6835442781448364,0.8405907154083252,0.6028329133987427,0.7093023061752319,0.7126436829566956,0.7093023061752319,1.4219460487365723,0.6595744490623474,0.7749999761581421,0.7687499523162842,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,disabled e3 cell,,
+4,random,617,154,0.8002594033722439,0.19974059662775617,0.5153970826580226,0.4846029173419773,0.512987012987013,0.487012987012987,0.46511627906976744,0.5348837209302325,40,70,0.9108589951377634,0.1766612641815235,0.5689637660980225,0.7727272510528564,0.7953216433525085,0.7727272510528564,1.5680489540100098,0.739130437374115,0.8607594966888428,0.7962024807929993,0.7970753312110901,0.6627907156944275,0.6813187003135681,0.6627907156944275,1.3441094160079956,0.6078431606292725,0.7749999761581421,0.738315224647522,768,16,2.896766103854353e-05,sum,3,False,True,0.15272045937346984,disabled poi e3 cell,,
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.42791569232940674,0.790123462677002,0.8131868243217468,0.790123462677002,1.6033103466033936,0.7708333134651184,0.8604651093482971,0.8873929381370544,10.380221366882324,0.3529411852359772,0.23255814611911774,0.3529411852359772,0.5854993462562561,0.14705882966518402,0.5555555820465088,0.43915343284606934,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.5981403589248657,0.7407407164573669,0.7236841917037964,0.7407407164573669,1.4644248485565186,0.8333333134651184,0.6395348906517029,0.8509027361869812,1.2657108306884766,0.3921568691730499,0.24390244483947754,0.3921568691730499,0.6360592842102051,0.15625,0.5555555820465088,0.48148149251937866,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,disabled poi,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.5243603587150574,0.7654321193695068,0.7956989407539368,0.7654321193695068,1.5611310005187988,0.7400000095367432,0.8604651093482971,0.8431762456893921,1.591705322265625,0.27450981736183167,0.3272727131843567,0.27450981736183167,0.6017825603485107,0.19565217196941376,1.0,0.6772487163543701,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,disabled cell,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.4727032482624054,0.7469135522842407,0.7783783674240112,0.7469135522842407,1.525291919708252,0.7272727489471436,0.8372092843055725,0.8338432908058167,0.7989736199378967,0.5882353186607361,0.4000000059604645,0.5882353186607361,0.988235354423523,0.26923078298568726,0.7777777910232544,0.7248677015304565,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,disabled smiles,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.5973920226097107,0.7037037014961243,0.6470588445663452,0.7037037014961243,1.3507626056671143,0.8799999952316284,0.5116279125213623,0.8442472219467163,0.6249992251396179,0.6666666865348816,0.4516128897666931,0.6666666865348816,1.1182795763015747,0.3181818127632141,0.7777777910232544,0.7380952835083008,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,disabled e3 cell,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.6732709407806396,0.6358024477958679,0.5931034684181213,0.6358024477958679,1.2289059162139893,0.7288135886192322,0.5,0.7535954713821411,0.8096119165420532,0.529411792755127,0.25,0.529411792755127,0.779411792755127,0.17391304671764374,0.4444444477558136,0.5661376118659973,768,32,2.012136051709938e-05,concat,5,False,True,0.22622501478687262,disabled poi e3 cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.38459962606430054,0.8136646151542664,0.8255813717842102,0.8136646151542664,1.6392459869384766,0.8255813717842102,0.8255813717842102,0.9159690141677856,3.481433153152466,0.3921568691730499,0.3404255211353302,0.3921568691730499,0.7325823903083801,0.21052631735801697,0.8888888955116272,0.6785714626312256,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.500751793384552,0.7763975262641907,0.7882353067398071,0.7763975262641907,1.5646328926086426,0.7976190447807312,0.7790697813034058,0.8477518558502197,1.0960346460342407,0.47058823704719543,0.2702702581882477,0.47058823704719543,0.7408584952354431,0.1785714328289032,0.5555555820465088,0.5687830448150635,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,disabled poi,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.4899919927120209,0.7888198494911194,0.8247422575950623,0.7888198494911194,1.6135621070861816,0.7407407164573669,0.930232584476471,0.8612403273582458,1.7873941659927368,0.3137255012989044,0.3396226465702057,0.3137255012989044,0.6533481478691101,0.20454545319080353,1.0,0.6957671642303467,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,disabled cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.4496576189994812,0.7950310707092285,0.8114285469055176,0.7950310707092285,1.606459617614746,0.7977527976036072,0.8255813717842102,0.8570542931556702,0.8912749886512756,0.529411792755127,0.4000000059604645,0.529411792755127,0.929411768913269,0.25806450843811035,0.8888888955116272,0.7116401791572571,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,disabled smiles,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.46119850873947144,0.7515528202056885,0.759036123752594,0.7515528202056885,1.5105888843536377,0.7875000238418579,0.7325581312179565,0.8584495782852173,1.0679614543914795,0.45098039507865906,0.3333333432674408,0.45098039507865906,0.7843137383460999,0.21212121844291687,0.7777777910232544,0.7380952835083008,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,disabled e3 cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.5762214660644531,0.7515528202056885,0.800000011920929,0.7515528202056885,1.5515527725219727,0.7017543911933899,0.930232584476471,0.7968991994857788,1.3546390533447266,0.29411765933036804,0.3076923191547394,0.29411765933036804,0.6018099784851074,0.1860465109348297,0.8888888955116272,0.6402116417884827,512,32,1.3471178493931514e-05,beginning,6,True,True,0.21912562190077992,disabled poi e3 cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.4359748363494873,0.8198757767677307,0.8342857360839844,0.8198757767677307,1.6541614532470703,0.8202247023582458,0.8488371968269348,0.8875969052314758,5.12006139755249,0.8235294222831726,0.0,0.8235294222831726,0.8235294222831726,0.0,0.0,0.6587302088737488,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.47999462485313416,0.7888198494911194,0.8023256063461304,0.7888198494911194,1.5911455154418945,0.8023256063461304,0.8023256063461304,0.8545736074447632,1.2090553045272827,0.3921568691730499,0.27906978130340576,0.3921568691730499,0.6712266206741333,0.1764705926179886,0.6666666865348816,0.5317460298538208,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled poi,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.5184555649757385,0.7329192757606506,0.7295597195625305,0.7329192757606506,1.4624789953231812,0.7945205569267273,0.6744186282157898,0.8598449230194092,1.0100619792938232,0.3921568691730499,0.3404255211353302,0.3921568691730499,0.7325823903083801,0.21052631735801697,0.8888888955116272,0.7275132536888123,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.44077059626579285,0.8322981595993042,0.845714271068573,0.8322981595993042,1.6780123710632324,0.8314606547355652,0.8604651093482971,0.8748061656951904,0.7508041262626648,0.6274510025978088,0.4864864945411682,0.6274510025978088,1.113937497138977,0.3214285671710968,1.0,0.6693121790885925,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled smiles,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.49924010038375854,0.7639751434326172,0.7865168452262878,0.7639751434326172,1.5504920482635498,0.760869562625885,0.8139534592628479,0.8437209129333496,1.3982515335083008,0.23529411852359772,0.2641509473323822,0.23529411852359772,0.4994450807571411,0.15909090638160706,0.7777777910232544,0.6904762387275696,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled e3 cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.5830892324447632,0.7018633484840393,0.7272727489471436,0.7018633484840393,1.429136037826538,0.7111111283302307,0.7441860437393188,0.7675968408584595,1.00724458694458,0.4901960790157318,0.380952388048172,0.4901960790157318,0.8711484670639038,0.24242424964904785,0.8888888955116272,0.5952380895614624,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled poi e3 cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5560566782951355,0.739130437374115,0.774193525314331,0.739130437374115,1.5133240222930908,0.7128713130950928,0.8470588326454163,0.8503096103668213,15.590017318725586,0.1764705926179886,0.30000001192092896,0.1764705926179886,0.47647058963775635,0.1764705926179886,1.0,0.39550265669822693,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5137553215026855,0.7267080545425415,0.7528089880943298,0.7267080545425415,1.4795169830322266,0.7204301357269287,0.7882353067398071,0.8258513808250427,1.0253857374191284,0.529411792755127,0.3684210479259491,0.529411792755127,0.8978328704833984,0.24137930572032928,0.7777777910232544,0.5952381491661072,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled poi,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5979371666908264,0.6894409656524658,0.7126436829566956,0.6894409656524658,1.4020845890045166,0.6966292262077332,0.729411780834198,0.7852166891098022,0.8877013921737671,0.529411792755127,0.4285714328289032,0.529411792755127,0.9579832553863525,0.27272728085517883,1.0,0.841269850730896,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5868892073631287,0.6894409656524658,0.7058823704719543,0.6894409656524658,1.3953232765197754,0.7058823704719543,0.7058823704719543,0.7654024958610535,0.7372617721557617,0.529411792755127,0.4000000059604645,0.529411792755127,0.929411768913269,0.25806450843811035,0.8888888955116272,0.7645502090454102,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled smiles,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.6149124503135681,0.7080745100975037,0.7314285635948181,0.7080745100975037,1.4395030736923218,0.7111111283302307,0.7529411911964417,0.7751548290252686,0.8781015276908875,0.529411792755127,0.4285714328289032,0.529411792755127,0.9579832553863525,0.27272728085517883,1.0,0.8359788656234741,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled e3 cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5735208988189697,0.7142857313156128,0.7444444298744202,0.7142857313156128,1.4587302207946777,0.7052631378173828,0.7882353067398071,0.7703560590744019,0.8689596652984619,0.4901960790157318,0.380952388048172,0.4901960790157318,0.8711484670639038,0.24242424964904785,0.8888888955116272,0.7275132536888123,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled poi e3 cell,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.38469067215919495,0.8695651888847351,0.8813559412956238,0.8695651888847351,1.7509211301803589,0.8478260636329651,0.9176470637321472,0.9277089834213257,12.03575611114502,0.6470588445663452,0.3076923191547394,0.6470588445663452,0.9547511339187622,0.23529411852359772,0.4444444477558136,0.6534391641616821,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.5081685185432434,0.7888198494911194,0.8045976758003235,0.7888198494911194,1.5934175252914429,0.7865168452262878,0.8235294222831726,0.8467491865158081,1.3380855321884155,0.4313725531101227,0.38297873735427856,0.4313725531101227,0.8143513202667236,0.2368421107530594,1.0,0.6746031641960144,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,disabled poi,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.4837383031845093,0.7888198494911194,0.800000011920929,0.7888198494911194,1.5888198614120483,0.800000011920929,0.800000011920929,0.8631579279899597,1.2386113405227661,0.47058823704719543,0.4000000059604645,0.47058823704719543,0.8705882430076599,0.25,1.0,0.783068835735321,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,disabled cell,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.48496055603027344,0.8074533939361572,0.8248587846755981,0.8074533939361572,1.6323121786117554,0.79347825050354,0.8588235378265381,0.836377739906311,0.8277426362037659,0.6274510025978088,0.4864864945411682,0.6274510025978088,1.113937497138977,0.3214285671710968,1.0,0.7301586866378784,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,disabled smiles,2.0,2.0
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+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.593326985836029,0.695652186870575,0.7537688612937927,0.695652186870575,1.4494210481643677,0.6578947305679321,0.8823529481887817,0.7869969606399536,1.1517640352249146,0.3921568691730499,0.3404255211353302,0.3921568691730499,0.7325823903083801,0.21052631735801697,0.8888888955116272,0.6137565970420837,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,disabled poi e3 cell,2.0,2.0
+0,tanimoto,669,125,0.8425692695214105,0.1574307304785894,0.5261584454409567,0.47384155455904337,0.472,0.528,0.4126984126984127,0.5873015873015873,36,0,0.8729446935724963,0.0,0.6816977858543396,0.7200000286102295,0.7286821603775024,0.7200000286102295,1.448682188987732,0.6714285612106323,0.7966101765632629,0.8186954259872437,0.5059387683868408,0.7301587462425232,0.5142857432365417,0.7301587462425232,1.244444489479065,1.0,0.3461538553237915,0.9553014039993286,512,16,0.00045443839603360173,sum,6,False,True,0.12542334011440948,,38.0,8.0
+0,tanimoto,669,125,0.8425692695214105,0.1574307304785894,0.5261584454409567,0.47384155455904337,0.472,0.528,0.4126984126984127,0.5873015873015873,36,0,0.8729446935724963,0.0,0.6163604855537415,0.656000018119812,0.6666666865348816,0.656000018119812,1.3226666450500488,0.6142857074737549,0.7288135886192322,0.739599347114563,0.6037340760231018,0.7301587462425232,0.6666666865348816,0.7301587462425232,1.3968254327774048,0.6800000071525574,0.6538461446762085,0.747401237487793,512,16,0.00045443839603360173,sum,6,False,True,0.12542334011440948,disabled poi,38.0,8.0
+0,tanimoto,669,125,0.8425692695214105,0.1574307304785894,0.5261584454409567,0.47384155455904337,0.472,0.528,0.4126984126984127,0.5873015873015873,36,0,0.8729446935724963,0.0,0.649601399898529,0.671999990940094,0.7210884094238281,0.671999990940094,1.3930883407592773,0.6022727489471436,0.8983050584793091,0.7566769123077393,0.5006803870201111,0.7777777910232544,0.7407407164573669,0.7777777910232544,1.5185184478759766,0.7142857313156128,0.7692307829856873,0.8409563302993774,512,16,0.00045443839603360173,sum,6,False,True,0.12542334011440948,disabled cell,38.0,8.0
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+0,tanimoto,669,125,0.8425692695214105,0.1574307304785894,0.5261584454409567,0.47384155455904337,0.472,0.528,0.4126984126984127,0.5873015873015873,36,0,0.8729446935724963,0.0,0.6974545121192932,0.5120000243186951,0.5734265446662903,0.5120000243186951,1.0854265689849854,0.488095223903656,0.694915235042572,0.6164612770080566,0.6755318641662598,0.6349206566810608,0.5964912176132202,0.6349206566810608,1.2314119338989258,0.5483871102333069,0.6538461446762085,0.6538461446762085,512,16,0.00045443839603360173,sum,6,False,True,0.12542334011440948,disabled poi e3 cell,38.0,8.0
+1,tanimoto,595,199,0.7493702770780857,0.2506297229219144,0.5378151260504201,0.46218487394957986,0.457286432160804,0.542713567839196,0.4126984126984127,0.5873015873015873,45,0,0.9277310924369748,0.0,0.4688442051410675,0.8190954923629761,0.804347813129425,0.8190954923629761,1.623443365097046,0.7956989407539368,0.8131868243217468,0.884615421295166,0.5683822631835938,0.7777777910232544,0.6666666865348816,0.7777777910232544,1.4444444179534912,0.875,0.5384615659713745,0.8513513803482056,512,32,2.9446190484375956e-05,beginning,10,False,True,0.26918954067637135,,33.0,13.0
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+1,tanimoto,595,199,0.7493702770780857,0.2506297229219144,0.5378151260504201,0.46218487394957986,0.457286432160804,0.542713567839196,0.4126984126984127,0.5873015873015873,45,0,0.9277310924369748,0.0,0.5551922917366028,0.6783919334411621,0.6144578456878662,0.6783919334411621,1.2928497791290283,0.6800000071525574,0.5604395866394043,0.8080993294715881,0.6750835180282593,0.7301587462425232,0.5853658318519592,0.7301587462425232,1.3155245780944824,0.800000011920929,0.4615384638309479,0.7536382675170898,512,32,2.9446190484375956e-05,beginning,10,False,True,0.26918954067637135,disabled cell,33.0,13.0
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+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.4827781617641449,0.7602739930152893,0.761904776096344,0.7602739930152893,1.5221787691116333,0.7887324094772339,0.7368420958518982,0.8531014919281006,0.3669511377811432,0.8253968358039856,0.7659574747085571,0.8253968358039856,1.5913543701171875,0.8571428656578064,0.692307710647583,0.9282744526863098,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,,39.0,7.0
+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.6072800755500793,0.6780821681022644,0.680272102355957,0.6780821681022644,1.3583543300628662,0.7042253613471985,0.6578947305679321,0.7752819657325745,0.6081426739692688,0.761904776096344,0.6666666865348816,0.761904776096344,1.4285714626312256,0.7894737124443054,0.5769230723381042,0.7806652784347534,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled poi,39.0,7.0
+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.622965931892395,0.6438356041908264,0.5873016119003296,0.6438356041908264,1.2311372756958008,0.7400000095367432,0.4868420958518982,0.7599624395370483,0.5726882219314575,0.7460317611694336,0.6000000238418579,0.7460317611694336,1.3460317850112915,0.8571428656578064,0.4615384638309479,0.8222453594207764,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled cell,39.0,7.0
+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.49570736289024353,0.7534246444702148,0.7692307829856873,0.7534246444702148,1.5226554870605469,0.75,0.7894737124443054,0.8283835053443909,0.40523457527160645,0.8253968358039856,0.7843137383460999,0.8253968358039856,1.6097105741500854,0.800000011920929,0.7692307829856873,0.9002078771591187,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled smiles,39.0,7.0
+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.6546142101287842,0.6027397513389587,0.46296295523643494,0.6027397513389587,1.0657026767730713,0.78125,0.32894736528396606,0.7595864534378052,0.6308363080024719,0.7142857313156128,0.5263158082962036,0.7142857313156128,1.2406015396118164,0.8333333134651184,0.38461539149284363,0.7993762493133545,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled e3 cell,39.0,7.0
+2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.6683669686317444,0.5616438388824463,0.529411792755127,0.5616438388824463,1.0910556316375732,0.6000000238418579,0.4736842215061188,0.5828947424888611,0.6581969261169434,0.6349206566810608,0.5306122303009033,0.6349206566810608,1.1655328273773193,0.5652173757553101,0.5,0.6486486792564392,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled poi e3 cell,39.0,7.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.5600104928016663,0.7387387156486511,0.7603305578231812,0.7387387156486511,1.4990692138671875,0.7301587462425232,0.7931034564971924,0.7817176580429077,0.4222588837146759,0.8095238208770752,0.739130437374115,0.8095238208770752,1.548654317855835,0.8500000238418579,0.6538461446762085,0.8887734413146973,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,,36.0,10.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.6644840240478516,0.5945945978164673,0.5794392228126526,0.5945945978164673,1.1740338802337646,0.6326530575752258,0.5344827771186829,0.6766427755355835,0.522854208946228,0.8095238208770752,0.7272727489471436,0.8095238208770752,1.5367965698242188,0.8888888955116272,0.6153846383094788,0.8139293193817139,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled poi,36.0,10.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.5953378677368164,0.684684693813324,0.695652186870575,0.684684693813324,1.380336880683899,0.7017543911933899,0.6896551847457886,0.779603123664856,0.4951695501804352,0.8095238208770752,0.7272727489471436,0.8095238208770752,1.5367965698242188,0.8888888955116272,0.6153846383094788,0.8461538553237915,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled cell,36.0,10.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.5593039989471436,0.7387387156486511,0.7642276287078857,0.7387387156486511,1.5029664039611816,0.7230769395828247,0.8103448152542114,0.7727716565132141,0.41340741515159607,0.8571428656578064,0.8301886916160583,0.8571428656578064,1.6873315572738647,0.8148148059844971,0.8461538553237915,0.8835759162902832,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled smiles,36.0,10.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.6019652485847473,0.6126126050949097,0.6386554837226868,0.6126126050949097,1.2512681484222412,0.6229507923126221,0.6551724076271057,0.7174690961837769,0.5222420692443848,0.8095238208770752,0.7599999904632568,0.8095238208770752,1.569523811340332,0.7916666865348816,0.7307692170143127,0.8139293193817139,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled e3 cell,36.0,10.0
+3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.7258955836296082,0.6396396160125732,0.5652173757553101,0.6396396160125732,1.2048569917678833,0.7647058963775635,0.4482758641242981,0.6618412733078003,0.6215943098068237,0.6984127163887024,0.5365853905677795,0.6984127163887024,1.234998106956482,0.7333333492279053,0.42307692766189575,0.717255711555481,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled poi e3 cell,36.0,10.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.4903426170349121,0.8028169274330139,0.8320000171661377,0.8028169274330139,1.6348168849945068,0.8455284833908081,0.8188976645469666,0.8773118257522583,0.4169759154319763,0.841269850730896,0.782608687877655,0.841269850730896,1.6238784790039062,0.8999999761581421,0.692307710647583,0.9469854831695557,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,,38.0,8.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.5720648169517517,0.7136150002479553,0.7569721341133118,0.7136150002479553,1.470587134361267,0.7661290168762207,0.748031497001648,0.780946671962738,0.5324521064758301,0.8571428656578064,0.8085106611251831,0.8571428656578064,1.6656534671783447,0.9047619104385376,0.7307692170143127,0.8097712993621826,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled poi,38.0,8.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.5844635367393494,0.7042253613471985,0.7529411911964417,0.7042253613471985,1.4571665525436401,0.75,0.7559055089950562,0.7636421918869019,0.4429134428501129,0.8888888955116272,0.8571428656578064,0.8888888955116272,1.7460317611694336,0.9130434989929199,0.807692289352417,0.867983341217041,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled cell,38.0,8.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.49461987614631653,0.7934272289276123,0.8320610523223877,0.7934272289276123,1.62548828125,0.8074073791503906,0.8582677245140076,0.834279477596283,0.3620709776878357,0.841269850730896,0.800000011920929,0.841269850730896,1.6412699222564697,0.8333333134651184,0.7692307829856873,0.9158003330230713,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled smiles,38.0,8.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.710379958152771,0.5586854219436646,0.5392156839370728,0.5586854219436646,1.0979011058807373,0.7142857313156128,0.4330708682537079,0.7081578969955444,0.5017164349555969,0.8253968358039856,0.7659574747085571,0.8253968358039856,1.5913543701171875,0.8571428656578064,0.692307710647583,0.8565489053726196,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled e3 cell,38.0,8.0
+4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.6557547450065613,0.6103286147117615,0.6437768340110779,0.6103286147117615,1.2541054487228394,0.7075471878051758,0.5905511975288391,0.6564731597900391,0.6555851697921753,0.682539701461792,0.6153846383094788,0.682539701461792,1.297924280166626,0.6153846383094788,0.6153846383094788,0.6933472156524658,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled poi e3 cell,38.0,8.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.6384392976760864,0.6462264060974121,0.6305418610572815,0.6462264060974121,1.2767682075500488,0.5470085740089417,0.7441860437393188,0.7404946088790894,0.7470682263374329,0.6117647290229797,0.6732673048973083,0.6117647290229797,1.285032033920288,0.6181818246841431,0.739130437374115,0.5713489055633545,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,,24.0,10.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.7927297353744507,0.49056604504585266,0.5813953280448914,0.49056604504585266,1.0719614028930664,0.4360465109348297,0.8720930218696594,0.6362126469612122,0.7303346991539001,0.5176470875740051,0.5858585834503174,0.5176470875740051,1.1035056114196777,0.5471698045730591,0.6304348111152649,0.49860644340515137,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled poi,24.0,10.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.7029271125793457,0.6226415038108826,0.35483869910240173,0.6226415038108826,0.9774801731109619,0.5789473652839661,0.25581395626068115,0.6285529732704163,1.0390076637268066,0.5176470875740051,0.28070175647735596,0.5176470875740051,0.7983488440513611,0.7272727489471436,0.17391304671764374,0.4852285385131836,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled cell,24.0,10.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.7191120386123657,0.698113203048706,0.6666666865348816,0.698113203048706,1.3647799491882324,0.6037735939025879,0.7441860437393188,0.7635658979415894,0.6974286437034607,0.529411792755127,0.5833333134651184,0.529411792755127,1.1127450466156006,0.5600000023841858,0.6086956262588501,0.6268115639686584,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled smiles,24.0,10.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.6549152135848999,0.6698113083839417,0.6022727489471436,0.6698113083839417,1.2720839977264404,0.5888888835906982,0.6162790656089783,0.6518087387084961,0.8334653973579407,0.4117647111415863,0.375,0.4117647111415863,0.7867647409439087,0.44117647409439087,0.32608696818351746,0.4267001152038574,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled e3 cell,24.0,10.0
+0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.7489861249923706,0.551886796951294,0.5581395626068115,0.551886796951294,1.1100263595581055,0.4651162922382355,0.6976743936538696,0.5579549670219421,0.7472485899925232,0.5176470875740051,0.5591397881507874,0.5176470875740051,1.0767868757247925,0.5531914830207825,0.5652173757553101,0.46906352043151855,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled poi e3 cell,24.0,10.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.4192492663860321,0.882758617401123,0.8776978254318237,0.882758617401123,1.7604564428329468,0.8472222089767456,0.9104477763175964,0.914657473564148,0.6670985817909241,0.6470588445663452,0.6875,0.6470588445663452,1.3345588445663452,0.6600000262260437,0.717391312122345,0.7435897588729858,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,,27.0,7.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.6070228815078735,0.6689655184745789,0.6065573692321777,0.6689655184745789,1.2755229473114014,0.6727272868156433,0.5522388219833374,0.754305362701416,0.9004037380218506,0.43529412150382996,0.22580644488334656,0.43529412150382996,0.6611005663871765,0.4375,0.15217390656471252,0.5526756048202515,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled poi,27.0,7.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.47976332902908325,0.7724137902259827,0.7317073345184326,0.7724137902259827,1.5041210651397705,0.8035714030265808,0.6716417670249939,0.8371603488922119,1.0876491069793701,0.42352941632270813,0.26865673065185547,0.42352941632270813,0.6921861171722412,0.4285714328289032,0.19565217196941376,0.42001113295555115,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled cell,27.0,7.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.434501588344574,0.8206896781921387,0.8333333134651184,0.8206896781921387,1.6540229320526123,0.7303370833396912,0.9701492786407471,0.9196325540542603,0.6398911476135254,0.7176470756530762,0.7551020383834839,0.7176470756530762,1.47274911403656,0.7115384340286255,0.804347813129425,0.7076365351676941,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled smiles,27.0,7.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.5161744952201843,0.7931034564971924,0.8051947951316833,0.7931034564971924,1.5982983112335205,0.7126436829566956,0.9253731369972229,0.8140069246292114,0.9223824143409729,0.4117647111415863,0.4444444477558136,0.4117647111415863,0.8562091588973999,0.4545454680919647,0.43478259444236755,0.4138795733451843,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled e3 cell,27.0,7.0
+1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.6875741481781006,0.5862069129943848,0.5833333134651184,0.5862069129943848,1.1695401668548584,0.5454545617103577,0.6268656849861145,0.6331802606582642,0.9933332800865173,0.43529412150382996,0.4000000059604645,0.43529412150382996,0.8352941274642944,0.47058823704719543,0.3478260934352875,0.42614269256591797,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled poi e3 cell,27.0,7.0
+2,uniprot,662,110,0.8575129533678757,0.14248704663212436,0.5060422960725075,0.49395770392749244,0.509090909090909,0.4909090909090909,0.5411764705882353,0.4588235294117647,0,0,0.0,0.0,0.7038871645927429,0.5545454621315002,0.4842105209827423,0.5545454621315002,1.038756012916565,0.5897436141967773,0.4107142984867096,0.6139219403266907,0.689934253692627,0.6117647290229797,0.6451612710952759,0.6117647290229797,1.2569260597229004,0.6382978558540344,0.6521739363670349,0.6521739363670349,256,16,2.5420809497929118e-05,concat,14,True,False,0.12453369745597159,,28.0,6.0
+2,uniprot,662,110,0.8575129533678757,0.14248704663212436,0.5060422960725075,0.49395770392749244,0.509090909090909,0.4909090909090909,0.5411764705882353,0.4588235294117647,0,0,0.0,0.0,0.7159802317619324,0.5272727012634277,0.59375,0.5272727012634277,1.1210227012634277,0.5277777910232544,0.6785714030265808,0.5223214626312256,0.706206202507019,0.5058823823928833,0.5227272510528564,0.5058823823928833,1.0286096334457397,0.5476190447807312,0.5,0.5353957414627075,256,16,2.5420809497929118e-05,concat,14,True,False,0.12453369745597159,disabled poi,28.0,6.0
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reports/cv_report_hparam_search_5-splits_Active_Dmax_0.6_pDC50_6.0_test_split_0.2.csv

@@ -1,36 +1,121 @@
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-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.6803765296936035,0.6379310488700867,0.6440678238868713,0.6379310488700867,1.281998872756958,0.5588235259056091,0.7599999904632568,0.6296969652175903,0.833993673324585,0.5928143858909607,0.6761904954910278,0.5928143858909607,1.2690048217773438,0.5725806355476379,0.8255813717842102,0.5925925970077515,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,
-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.7007375955581665,0.5948275923728943,0.5688073635101318,0.5948275923728943,1.163635015487671,0.5254237055778503,0.6200000047683716,0.6260606050491333,0.8431820273399353,0.46107783913612366,0.550000011920929,0.46107783913612366,1.011077880859375,0.48245614767074585,0.6395348906517029,0.4955497980117798,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,disabled poi
-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.7436908483505249,0.5344827771186829,0.47058823704719543,0.5344827771186829,1.0050710439682007,0.4615384638309479,0.47999998927116394,0.5074242353439331,0.7293317317962646,0.49700599908828735,0.5531914830207825,0.49700599908828735,1.0501974821090698,0.5098039507865906,0.604651153087616,0.5027993321418762,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,disabled cell
-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.7024935483932495,0.5,0.3695652186870575,0.5,0.8695652484893799,0.4047619104385376,0.3400000035762787,0.5692424178123474,0.762819766998291,0.538922131061554,0.5745856165885925,0.538922131061554,1.1135077476501465,0.5473684072494507,0.604651153087616,0.5778782367706299,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,disabled smiles
-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.7174515128135681,0.5,0.4423076808452606,0.5,0.942307710647583,0.42592594027519226,0.46000000834465027,0.46378785371780396,0.7473962306976318,0.46107783913612366,0.47058823704719543,0.46107783913612366,0.9316660761833191,0.4761904776096344,0.4651162922382355,0.4855727553367615,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,disabled e3 cell
-1,uniprot,574,116,0.8318840579710145,0.1681159420289855,52.4390243902439,47.5609756097561,43.103448275862064,56.896551724137936,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,18,6,0.7288892269134521,0.5258620977401733,0.5454545617103577,0.5258620977401733,1.0713167190551758,0.4647887349128723,0.6600000262260437,0.5436363816261292,0.7159250974655151,0.4491018056869507,0.4888888895511627,0.4491018056869507,0.937990665435791,0.4680851101875305,0.5116279125213623,0.447315514087677,256,32,6.342131182274154e-05,sum,12,False,True,0.47052281342749736,disabled poi e3 cell
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.6794896125793457,0.641791045665741,0.47826087474823,0.641791045665741,1.1200518608093262,0.5641025900840759,0.4150943458080292,0.6972979307174683,0.6978184580802917,0.46706587076187134,0.44025155901908875,0.46706587076187134,0.9073173999786377,0.4794520437717438,0.40697672963142395,0.4407837986946106,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled poi e3 cell
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.45820537209510803,0.8208954930305481,0.75,0.8208954930305481,1.5708954334259033,0.8372092843055725,0.6792452931404114,0.872583270072937,1.0918422937393188,0.56886225938797,0.6129032373428345,0.56886225938797,1.1817655563354492,0.5699999928474426,0.6627907156944275,0.600631594657898,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.7354412078857422,0.4701492488384247,0.4661654233932495,0.4701492488384247,0.9363147020339966,0.38749998807907104,0.5849056839942932,0.5506638884544373,0.7296605110168457,0.49700599908828735,0.4939759075641632,0.49700599908828735,0.990981936454773,0.512499988079071,0.4767441749572754,0.5360321998596191,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled poi
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.6661760210990906,0.5149253606796265,0.47154471278190613,0.5149253606796265,0.986470103263855,0.41428571939468384,0.5471698045730591,0.5861868262290955,0.7076048851013184,0.5568862557411194,0.6407766938209534,0.5568862557411194,1.1976629495620728,0.550000011920929,0.7674418687820435,0.6163508892059326,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled cell
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.4292914867401123,0.8507462739944458,0.7777777910232544,0.8507462739944458,1.6285240650177002,0.9459459185600281,0.6603773832321167,0.8711857199668884,0.8857823014259338,0.57485032081604,0.6203208565711975,0.57485032081604,1.1951711177825928,0.5742574334144592,0.6744186282157898,0.6060149669647217,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled smiles
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.6579882502555847,0.5373134613037109,0.06060606241226196,0.5373134613037109,0.5979195237159729,0.1538461595773697,0.03773584961891174,0.6660842895507812,0.7808316946029663,0.46107783913612366,0.4444444477558136,0.46107783913612366,0.9055222868919373,0.4736842215061188,0.41860464215278625,0.48743894696235657,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled e3 cell
-2,uniprot,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0.5149700598802395,0.48502994011976047,0,19,0.0,6.294964028776978,19,5,0.6794896125793457,0.641791045665741,0.47826087474823,0.641791045665741,1.1200518608093262,0.5641025900840759,0.4150943458080292,0.6972979307174683,0.6978184580802917,0.46706587076187134,0.44025155901908875,0.46706587076187134,0.9073173999786377,0.4794520437717438,0.40697672963142395,0.4407837986946106,512,8,1.35532477624785e-05,sum,9,True,True,0.2789725886176532,disabled poi e3 cell
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.7518542408943176,0.3899371027946472,0.28148147463798523,0.3899371027946472,0.6714185476303101,0.4318181872367859,0.20879121124744415,0.3611021339893341,0.6964150071144104,0.514970064163208,0.3909774422645569,0.514970064163208,0.9059475064277649,0.5531914830207825,0.302325576543808,0.5588573217391968,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled poi e3 cell
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.693130612373352,0.5849056839942932,0.6796116232872009,0.5849056839942932,1.2645173072814941,0.6086956262588501,0.7692307829856873,0.5866192579269409,0.6817607283592224,0.57485032081604,0.6395938992500305,0.57485032081604,1.2144441604614258,0.5675675868988037,0.7325581312179565,0.5994832515716553,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.7868107557296753,0.5723270177841187,0.6964285969734192,0.5723270177841187,1.2687556743621826,0.5864661931991577,0.8571428656578064,0.4869101643562317,0.8022510409355164,0.4790419042110443,0.6027397513389587,0.4790419042110443,1.0817816257476807,0.49624061584472656,0.7674418687820435,0.549095630645752,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled poi
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.8134657144546509,0.5157232880592346,0.5882353186607361,0.5157232880592346,1.1039586067199707,0.5729166865348816,0.6043956279754639,0.43204590678215027,0.731482207775116,0.56886225938797,0.6504854559898376,0.56886225938797,1.2193477153778076,0.5583333373069763,0.7790697813034058,0.6143410801887512,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled cell
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.7746338844299316,0.44025155901908875,0.46060606837272644,0.44025155901908875,0.9008576273918152,0.5135135054588318,0.4175824224948883,0.5265836715698242,0.7525109052658081,0.56886225938797,0.6086956262588501,0.56886225938797,1.1775579452514648,0.5714285969734192,0.6511628031730652,0.6248205900192261,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled smiles
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.7098957300186157,0.402515709400177,0.4378698170185089,0.402515709400177,0.8403855562210083,0.4743589758872986,0.4065934121608734,0.4080478250980377,0.7146878838539124,0.5029940009117126,0.4779874086380005,0.5029940009117126,0.9809814095497131,0.5205479264259338,0.44186046719551086,0.5276342630386353,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled e3 cell
-3,uniprot,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,19,5,0.7518542408943176,0.3899371027946472,0.28148147463798523,0.3899371027946472,0.6714185476303101,0.4318181872367859,0.20879121124744415,0.3611021339893341,0.6964150071144104,0.514970064163208,0.3909774422645569,0.514970064163208,0.9059475064277649,0.5531914830207825,0.302325576543808,0.5588573217391968,768,32,1.0007406360245575e-05,concat,10,True,False,0.11896366443648115,disabled poi e3 cell
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.821151614189148,0.40366971492767334,0.3689320385456085,0.40366971492767334,0.7726017236709595,0.5757575631141663,0.27142858505249023,0.502380907535553,0.8567180633544922,0.46706587076187134,0.3206106722354889,0.46706587076187134,0.7876765727996826,0.46666666865348816,0.24418604373931885,0.4581539034843445,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled poi e3 cell
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.6921398043632507,0.4678899049758911,0.38297873735427856,0.4678899049758911,0.8508686423301697,0.75,0.2571428716182709,0.6357142925262451,0.6977493762969971,0.443113774061203,0.3921568691730499,0.443113774061203,0.8352706432342529,0.447761207818985,0.3488371968269348,0.4575078785419464,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.8941754698753357,0.40366971492767334,0.43478259444236755,0.40366971492767334,0.8384523391723633,0.5555555820465088,0.3571428656578064,0.4137362539768219,0.7334728240966797,0.46107783913612366,0.4767441749572754,0.46107783913612366,0.9378219842910767,0.4767441749572754,0.4767441749572754,0.47803616523742676,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled poi
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.7923731803894043,0.4954128563404083,0.42105263471603394,0.4954128563404083,0.9164655208587646,0.800000011920929,0.2857142984867096,0.7657508850097656,0.8345628380775452,0.514970064163208,0.4000000059604645,0.514970064163208,0.9149700403213501,0.5510203838348389,0.3139534890651703,0.536391019821167,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled cell
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.8378658294677734,0.4862385392189026,0.48148149251937866,0.4862385392189026,0.9677200317382812,0.6842105388641357,0.37142857909202576,0.595787525177002,0.7141044735908508,0.6107784509658813,0.6242774724960327,0.6107784509658813,1.235055923461914,0.6206896305084229,0.6279069781303406,0.6230261325836182,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled smiles
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.683878481388092,0.5504587292671204,0.5504587292671204,0.5504587292671204,1.1009174585342407,0.7692307829856873,0.4285714328289032,0.6994505524635315,0.868337869644165,0.4491018056869507,0.4523809552192688,0.4491018056869507,0.9014827609062195,0.46341463923454285,0.44186046719551086,0.4561441242694855,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled e3 cell
-4,uniprot,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,21,3,0.821151614189148,0.40366971492767334,0.3689320385456085,0.40366971492767334,0.7726017236709595,0.5757575631141663,0.27142858505249023,0.502380907535553,0.8567180633544922,0.46706587076187134,0.3206106722354889,0.46706587076187134,0.7876765727996826,0.46666666865348816,0.24418604373931885,0.4581539034843445,512,16,1.0987892662179087e-05,sum,5,True,False,0.24541120873419606,disabled poi e3 cell
+fold,split_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,train_leaking_uniprot_perc,train_leaking_smiles_perc,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_join_embeddings,hparam_smote_k_neighbors,hparam_use_smote,hparam_apply_scaling,hparam_dropout,disabled_embeddings,train_unique_groups,val_unique_groups
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.5615247488021851,0.7463768124580383,0.7482014298439026,0.7463768124580383,1.494578242301941,0.7647058963775635,0.7323943376541138,0.842758059501648,0.5801964998245239,0.7485380172729492,0.7675675749778748,0.7485380172729492,1.5161056518554688,0.7171717286109924,0.8255813717842102,0.8228453993797302,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,,,
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.6571048498153687,0.7246376872062683,0.6984127163887024,0.7246376872062683,1.4230504035949707,0.800000011920929,0.6197183132171631,0.8031322360038757,0.6182340979576111,0.7368420958518982,0.748603343963623,0.7368420958518982,1.485445499420166,0.7204301357269287,0.7790697813034058,0.7952120304107666,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,disabled poi,,
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.5825861692428589,0.717391312122345,0.7346938848495483,0.717391312122345,1.452085256576538,0.7105262875556946,0.7605633735656738,0.8125919699668884,0.5942913889884949,0.6725146174430847,0.6888889074325562,0.6725146174430847,1.361403465270996,0.6595744490623474,0.7209302186965942,0.7826265096664429,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,disabled cell,,
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.5932721495628357,0.7246376872062683,0.7164179086685181,0.7246376872062683,1.4410555362701416,0.761904776096344,0.6760563254356384,0.8056548237800598,0.5486782789230347,0.7368420958518982,0.7540983557701111,0.7368420958518982,1.4909404516220093,0.7113401889801025,0.8023256063461304,0.8091655373573303,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,disabled smiles,,
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.6085827946662903,0.7101449370384216,0.746835470199585,0.7101449370384216,1.4569804668426514,0.6781609058380127,0.8309859037399292,0.7905192375183105,0.587984025478363,0.719298243522644,0.75,0.719298243522644,1.469298243522644,0.6792452931404114,0.8372092843055725,0.7887824773788452,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,disabled e3 cell,,
+0,random,548,138,0.7988338192419825,0.20116618075801748,0.5109489051094891,0.48905109489051096,0.5144927536231884,0.4855072463768116,0.5029239766081871,0.49707602339181284,36,45,0.8558394160583942,0.12773722627737227,0.6064279675483704,0.695652186870575,0.7123287916183472,0.695652186870575,1.4079809188842773,0.6933333277702332,0.7323943376541138,0.7563590407371521,0.6434970498085022,0.6549707651138306,0.6740331649780273,0.6549707651138306,1.329003930091858,0.6421052813529968,0.7093023061752319,0.7211353778839111,512,16,1.7221700002340547e-05,sum,14,False,True,0.15240823317125454,disabled poi e3 cell,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.407288134098053,0.8394160866737366,0.8472222089767456,0.8394160866737366,1.686638355255127,0.8243243098258972,0.8714285492897034,0.9119402766227722,0.6806941628456116,0.7426900863647461,0.7659574747085571,0.7426900863647461,1.5086475610733032,0.7058823704719543,0.8372092843055725,0.8279069662094116,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.4671671986579895,0.7810218930244446,0.7972972989082336,0.7810218930244446,1.5783191919326782,0.7564102411270142,0.8428571224212646,0.8434967994689941,0.5791648030281067,0.7309941649436951,0.7604166865348816,0.7309941649436951,1.4914108514785767,0.6886792182922363,0.8488371968269348,0.7833105325698853,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,disabled poi,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.4649428129196167,0.7591241002082825,0.7692307829856873,0.7591241002082825,1.5283548831939697,0.7534246444702148,0.7857142686843872,0.8531982898712158,0.556776225566864,0.7426900863647461,0.760869562625885,0.7426900863647461,1.5035595893859863,0.7142857313156128,0.8139534592628479,0.7782489061355591,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,disabled cell,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.45565053820610046,0.8102189898490906,0.8219178318977356,0.8102189898490906,1.6321368217468262,0.7894737124443054,0.8571428656578064,0.845522403717041,0.5362141132354736,0.7543859481811523,0.7878788113594055,0.7543859481811523,1.542264699935913,0.6964285969734192,0.9069767594337463,0.8065662980079651,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,disabled smiles,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.45229440927505493,0.8248175382614136,0.8333333134651184,0.8248175382614136,1.6581509113311768,0.8108108043670654,0.8571428656578064,0.8734540939331055,0.5768059492111206,0.7368420958518982,0.7668393850326538,0.7368420958518982,1.5036814212799072,0.6915887594223022,0.8604651093482971,0.8110806941986084,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,disabled e3 cell,,
+1,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,33,55,0.8069216757741348,0.1384335154826958,0.5999972224235535,0.7080292105674744,0.6721311211585999,0.7080292105674744,1.3801603317260742,0.7884615659713745,0.5857142806053162,0.8235607743263245,0.7161943316459656,0.6432748436927795,0.6163522005081177,0.6432748436927795,1.259627103805542,0.6712328791618347,0.569767415523529,0.7282489538192749,512,32,6.051486639727546e-05,sum,3,True,True,0.11589639827158782,disabled poi e3 cell,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.46932706236839294,0.8248175382614136,0.837837815284729,0.8248175382614136,1.6626553535461426,0.7948718070983887,0.8857142925262451,0.8682302832603455,0.6202396750450134,0.7485380172729492,0.7724867463111877,0.7485380172729492,1.5210247039794922,0.708737850189209,0.8488371968269348,0.8094391226768494,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.5287492871284485,0.7737226486206055,0.7769784331321716,0.7737226486206055,1.5507011413574219,0.782608687877655,0.7714285850524902,0.8283582925796509,0.6048352718353271,0.7309941649436951,0.7526881694793701,0.7309941649436951,1.48368239402771,0.699999988079071,0.8139534592628479,0.7770177721977234,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,disabled poi,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.5624351501464844,0.7226277589797974,0.7564102411270142,0.7226277589797974,1.4790380001068115,0.6860465407371521,0.8428571224212646,0.812260091304779,0.6599509716033936,0.7134503126144409,0.7487179636955261,0.7134503126144409,1.4621682167053223,0.6697247624397278,0.8488371968269348,0.745280385017395,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,disabled cell,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.48794254660606384,0.7883211970329285,0.8053691387176514,0.7883211970329285,1.5936903953552246,0.7594936490058899,0.8571428656578064,0.8377398252487183,0.5523909330368042,0.719298243522644,0.7473683953285217,0.719298243522644,1.4666666984558105,0.682692289352417,0.8255813717842102,0.7943912744522095,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,disabled smiles,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.6044436693191528,0.6934306621551514,0.7341772317886353,0.6934306621551514,1.4276078939437866,0.6590909361839294,0.8285714387893677,0.7747334837913513,0.6223353147506714,0.7017543911933899,0.7437185645103455,0.7017543911933899,1.4454729557037354,0.6548672318458557,0.8604651093482971,0.745280385017395,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,disabled e3 cell,,
+2,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,42,46,0.9326047358834244,0.14207650273224043,0.6407524347305298,0.6496350169181824,0.7142857313156128,0.6496350169181824,1.3639206886291504,0.6122449040412903,0.8571428656578064,0.7369935512542725,0.7211207151412964,0.5964912176132202,0.6729857921600342,0.5964912176132202,1.2694770097732544,0.5680000185966492,0.8255813717842102,0.6617646813392639,768,32,2.459285682720553e-05,concat,9,False,True,0.1317889357914079,disabled poi e3 cell,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.4192594289779663,0.8321167826652527,0.8413792848587036,0.8321167826652527,1.6734960079193115,0.8133333325386047,0.8714285492897034,0.9000000357627869,0.5894311666488647,0.7309941649436951,0.7604166865348816,0.7309941649436951,1.4914108514785767,0.6886792182922363,0.8488371968269348,0.842818021774292,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.5110429525375366,0.7372262477874756,0.7272727489471436,0.7372262477874756,1.4644989967346191,0.774193525314331,0.6857143044471741,0.8420042991638184,0.5720796585083008,0.7251461744308472,0.7403314709663391,0.7251461744308472,1.465477705001831,0.7052631378173828,0.7790697813034058,0.7952120304107666,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,disabled poi,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.513623833656311,0.7299270033836365,0.7672955989837646,0.7299270033836365,1.497222661972046,0.6853932738304138,0.8714285492897034,0.8157782554626465,0.5787199139595032,0.7485380172729492,0.7881773114204407,0.7485380172729492,1.5367152690887451,0.6837607026100159,0.930232584476471,0.7674418687820435,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,disabled cell,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.4557490050792694,0.8029196858406067,0.8235294222831726,0.8029196858406067,1.6264491081237793,0.759036123752594,0.8999999761581421,0.8594882488250732,0.5386081337928772,0.7309941649436951,0.7676767706871033,0.7309941649436951,1.4986709356307983,0.6785714030265808,0.8837209343910217,0.8136799335479736,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,disabled smiles,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.5177730321884155,0.7080292105674744,0.7402597665786743,0.7080292105674744,1.448288917541504,0.6785714030265808,0.8142856955528259,0.8021321892738342,0.5562319159507751,0.7368420958518982,0.7738693356513977,0.7368420958518982,1.510711431503296,0.6814159154891968,0.895348846912384,0.774692177772522,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,disabled e3 cell,,
+3,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,45,0.8597449908925319,0.11839708561020036,0.5371967554092407,0.7956204414367676,0.800000011920929,0.7956204414367676,1.5956203937530518,0.800000011920929,0.800000011920929,0.8351812362670898,0.825558066368103,0.6842105388641357,0.70652174949646,0.6842105388641357,1.3907322883605957,0.6632652878761292,0.7558139562606812,0.7183994054794312,768,32,1.463290121247812e-05,concat,10,True,True,0.23059748031767513,disabled poi e3 cell,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.40784260630607605,0.8540145754814148,0.8550724387168884,0.8540145754814148,1.7090870141983032,0.8676470518112183,0.8428571224212646,0.9004263877868652,0.6036471724510193,0.707602322101593,0.7340425252914429,0.707602322101593,1.4416449069976807,0.6764705777168274,0.8023256063461304,0.8147742748260498,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.556912362575531,0.7956204414367676,0.800000011920929,0.7956204414367676,1.5956203937530518,0.800000011920929,0.800000011920929,0.816417932510376,0.6419339776039124,0.7485380172729492,0.7724867463111877,0.7485380172729492,1.5210247039794922,0.708737850189209,0.8488371968269348,0.7785225510597229,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,disabled poi,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.5248750448226929,0.7591241002082825,0.7625899314880371,0.7591241002082825,1.5217139720916748,0.7681159377098083,0.7571428418159485,0.830703616142273,0.5925144553184509,0.6959064602851868,0.7045454382896423,0.6959064602851868,1.400451898574829,0.6888889074325562,0.7209302186965942,0.7615594863891602,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,disabled cell,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.4408401846885681,0.8394160866737366,0.8472222089767456,0.8394160866737366,1.686638355255127,0.8243243098258972,0.8714285492897034,0.8762260675430298,0.5840861201286316,0.7134503126144409,0.7379679083824158,0.7134503126144409,1.451418161392212,0.6831682920455933,0.8023256063461304,0.7797537446022034,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,disabled smiles,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.5410779118537903,0.7810218930244446,0.779411792755127,0.7810218930244446,1.5604336261749268,0.8030303120613098,0.7571428418159485,0.8217484354972839,0.5746390223503113,0.6959064602851868,0.7111111283302307,0.6959064602851868,1.4070175886154175,0.6808510422706604,0.7441860437393188,0.763748288154602,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,disabled e3 cell,,
+4,random,549,137,0.8002915451895044,0.19970845481049562,0.51183970856102,0.48816029143898,0.5109489051094891,0.48905109489051096,0.5029239766081871,0.49707602339181284,39,47,0.9052823315118397,0.12386156648451731,0.664604663848877,0.6496350169181824,0.625,0.6496350169181824,1.2746350765228271,0.6896551847457886,0.5714285969734192,0.7087420225143433,0.6737955808639526,0.6198830604553223,0.6153846383094788,0.6198830604553223,1.2352676391601562,0.6265060305595398,0.604651153087616,0.6893980503082275,512,16,1.2773965426131252e-05,concat,4,False,True,0.21738097435285753,disabled poi e3 cell,,
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.41639959812164307,0.7962962985038757,0.8156424760818481,0.7962962985038757,1.611938714981079,0.7849462628364563,0.8488371968269348,0.8850979208946228,0.581131637096405,0.7647058963775635,0.1428571492433548,0.7647058963775635,0.9075630307197571,0.20000000298023224,0.1111111119389534,0.4947090148925781,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.6355923414230347,0.7160493731498718,0.6760563254356384,0.7160493731498718,1.3921056985855103,0.8571428656578064,0.5581395626068115,0.7958230972290039,0.7353084683418274,0.6078431606292725,0.2857142984867096,0.6078431606292725,0.8935574293136597,0.21052631735801697,0.4444444477558136,0.6111111640930176,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,disabled poi,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.5179581046104431,0.7654321193695068,0.7956989407539368,0.7654321193695068,1.5611310005187988,0.7400000095367432,0.8604651093482971,0.8463891744613647,1.6474303007125854,0.27450981736183167,0.30188679695129395,0.27450981736183167,0.5763965845108032,0.1818181872367859,0.8888888955116272,0.6666666865348816,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,disabled cell,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.47495943307876587,0.7407407164573669,0.77173912525177,0.7407407164573669,1.5124797821044922,0.7244898080825806,0.8255813717842102,0.8392748236656189,0.7730909585952759,0.5882353186607361,0.4000000059604645,0.5882353186607361,0.988235354423523,0.26923078298568726,0.7777777910232544,0.7248677015304565,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,disabled smiles,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.5195542573928833,0.7592592835426331,0.7936508059501648,0.7592592835426331,1.5529100894927979,0.7281553149223328,0.8720930218696594,0.8350672721862793,1.4177920818328857,0.2549019753932953,0.26923078298568726,0.2549019753932953,0.5241327285766602,0.1627907007932663,0.7777777910232544,0.6878306865692139,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,disabled e3 cell,2.0,2.0
+0,e3_ligase,644,162,0.7990074441687345,0.20099255583126552,0.531055900621118,0.468944099378882,0.5308641975308642,0.4691358024691358,0.17647058823529413,0.8235294117647058,38,71,0.8773291925465838,0.16925465838509315,0.6018378138542175,0.7592592835426331,0.7745664715766907,0.7592592835426331,1.5338257551193237,0.7701149582862854,0.7790697813034058,0.8080630302429199,1.2631828784942627,0.45098039507865906,0.3333333432674408,0.45098039507865906,0.7843137383460999,0.21212121844291687,0.7777777910232544,0.5873016119003296,512,16,1.2628563960558583e-05,concat,4,True,True,0.24842305976778845,disabled poi e3 cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.3744475841522217,0.8198757767677307,0.8379888534545898,0.8198757767677307,1.6578645706176758,0.8064516186714172,0.8720930218696594,0.9096124172210693,1.2971876859664917,0.686274528503418,0.4285714328289032,0.686274528503418,1.1148459911346436,0.31578946113586426,0.6666666865348816,0.6600528955459595,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.47557637095451355,0.782608687877655,0.7976878881454468,0.782608687877655,1.580296516418457,0.7931034564971924,0.8023256063461304,0.8533333539962769,1.037234902381897,0.47058823704719543,0.2702702581882477,0.47058823704719543,0.7408584952354431,0.1785714328289032,0.5555555820465088,0.600529134273529,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,disabled poi,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.47627532482147217,0.7515528202056885,0.7530864477157593,0.7515528202056885,1.5046392679214478,0.8026315569877625,0.7093023061752319,0.8497674465179443,0.9869968891143799,0.3529411852359772,0.2978723347187042,0.3529411852359772,0.6508135199546814,0.18421052396297455,0.7777777910232544,0.6957671642303467,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,disabled cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.46647119522094727,0.7639751434326172,0.773809552192688,0.7639751434326172,1.5377846956253052,0.792682945728302,0.7558139562606812,0.8612402677536011,0.8043797016143799,0.6274510025978088,0.4571428596973419,0.6274510025978088,1.0845938920974731,0.3076923191547394,0.8888888955116272,0.7116401791572571,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,disabled smiles,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.4874749481678009,0.7453415989875793,0.7388535141944885,0.7453415989875793,1.4841951131820679,0.8169013857841492,0.6744186282157898,0.8556588888168335,1.036832332611084,0.3921568691730499,0.31111112236976624,0.3921568691730499,0.7032679915428162,0.1944444477558136,0.7777777910232544,0.7380952835083008,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,disabled e3 cell,2.0,2.0
+1,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,40,78,0.9333333333333333,0.2,0.558716893196106,0.7763975262641907,0.8144329786300659,0.7763975262641907,1.5908305644989014,0.7314814925193787,0.9186046719551086,0.8069767355918884,1.366631269454956,0.37254902720451355,0.3333333432674408,0.37254902720451355,0.7058823704719543,0.20512820780277252,0.8888888955116272,0.6402116417884827,512,32,1.0703113748644837e-05,beginning,7,False,True,0.1356055599948816,disabled poi e3 cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.430800199508667,0.8198757767677307,0.8323699235916138,0.8198757767677307,1.6522457599639893,0.8275862336158752,0.8372092843055725,0.8835659027099609,7.250083923339844,0.6470588445663452,0.3076923191547394,0.6470588445663452,0.9547511339187622,0.23529411852359772,0.4444444477558136,0.691798985004425,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.4753510355949402,0.7515528202056885,0.7802197933197021,0.7515528202056885,1.5317726135253906,0.7395833134651184,0.8255813717842102,0.854728639125824,1.2565664052963257,0.3921568691730499,0.27906978130340576,0.3921568691730499,0.6712266206741333,0.1764705926179886,0.6666666865348816,0.5714285969734192,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,disabled poi,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.5391825437545776,0.7453415989875793,0.7421383857727051,0.7453415989875793,1.4874799251556396,0.8082191944122314,0.6860465407371521,0.8372092843055725,0.915449321269989,0.4117647111415863,0.3181818127632141,0.4117647111415863,0.729946494102478,0.20000000298023224,0.7777777910232544,0.7248677611351013,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,disabled cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.44468948245048523,0.7888198494911194,0.800000011920929,0.7888198494911194,1.5888198614120483,0.8095238208770752,0.7906976938247681,0.8616278767585754,0.7355390191078186,0.6274510025978088,0.4864864945411682,0.6274510025978088,1.113937497138977,0.3214285671710968,1.0,0.7777777910232544,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,disabled smiles,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.5659952759742737,0.7453415989875793,0.7388535141944885,0.7453415989875793,1.4841951131820679,0.8169013857841492,0.6744186282157898,0.8494573831558228,0.8531121611595154,0.4901960790157318,0.3499999940395355,0.4901960790157318,0.8401960730552673,0.22580644488334656,0.7777777910232544,0.703703761100769,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,disabled e3 cell,2.0,2.0
+2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.6035085320472717,0.6894409656524658,0.6666666865348816,0.6894409656524658,1.3561077117919922,0.78125,0.5813953280448914,0.7826356291770935,0.8305799961090088,0.529411792755127,0.3684210479259491,0.529411792755127,0.8978328704833984,0.24137930572032928,0.7777777910232544,0.5608465671539307,512,8,1.3143439595665665e-05,sum,9,True,True,0.3902957927280136,disabled poi e3 cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5343508720397949,0.7639751434326172,0.7888888716697693,0.7639751434326172,1.5528640747070312,0.7473683953285217,0.8352941274642944,0.8526316285133362,6.722982883453369,0.8235294222831726,0.0,0.8235294222831726,0.8235294222831726,0.0,0.0,0.682539701461792,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5296038389205933,0.7267080545425415,0.7528089880943298,0.7267080545425415,1.4795169830322266,0.7204301357269287,0.7882353067398071,0.8142415285110474,1.0509576797485352,0.47058823704719543,0.3414634168148041,0.47058823704719543,0.8120516538619995,0.21875,0.7777777910232544,0.6587302088737488,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,disabled poi,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5920593738555908,0.6770186424255371,0.7319587469100952,0.6770186424255371,1.4089773893356323,0.6513761281967163,0.8352941274642944,0.7971361875534058,1.318601131439209,0.3137255012989044,0.3396226465702057,0.3137255012989044,0.6533481478691101,0.20454545319080353,1.0,0.8042328357696533,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,disabled cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5825760364532471,0.7329192757606506,0.7772020697593689,0.7329192757606506,1.5101213455200195,0.6944444179534912,0.8823529481887817,0.7692724466323853,0.8863464593887329,0.4901960790157318,0.40909090638160706,0.4901960790157318,0.8992869853973389,0.2571428716182709,1.0,0.7566137313842773,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,disabled smiles,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5949643850326538,0.6894409656524658,0.72826087474823,0.6894409656524658,1.4177018404006958,0.6767676472663879,0.7882353067398071,0.7763931751251221,0.967729389667511,0.45098039507865906,0.3913043439388275,0.45098039507865906,0.8422847390174866,0.2432432472705841,1.0,0.8121693730354309,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,disabled e3 cell,2.0,2.0
+3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.565538227558136,0.7204968929290771,0.7513812184333801,0.7204968929290771,1.4718780517578125,0.7083333134651184,0.800000011920929,0.7880030870437622,0.965183436870575,0.47058823704719543,0.3720930218696594,0.47058823704719543,0.8426812887191772,0.23529411852359772,0.8888888955116272,0.6772487163543701,768,8,1.5232219770193593e-05,sum,12,True,True,0.10620062819335878,disabled poi e3 cell,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.47459354996681213,0.8571428656578064,0.8639053106307983,0.8571428656578064,1.72104811668396,0.8690476417541504,0.8588235378265381,0.9117647409439087,9.967009544372559,0.8235294222831726,0.0,0.8235294222831726,0.8235294222831726,0.0,0.0,0.7169312238693237,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.4858522117137909,0.7950310707092285,0.8092485666275024,0.7950310707092285,1.604279637336731,0.7954545617103577,0.8235294222831726,0.8572754859924316,1.394615888595581,0.4117647111415863,0.3181818127632141,0.4117647111415863,0.729946494102478,0.20000000298023224,0.7777777910232544,0.6375661492347717,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,disabled poi,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.5362387895584106,0.7453415989875793,0.7573964595794678,0.7453415989875793,1.5027379989624023,0.761904776096344,0.7529411911964417,0.8351393342018127,1.1501773595809937,0.47058823704719543,0.3720930218696594,0.47058823704719543,0.8426812887191772,0.23529411852359772,0.8888888955116272,0.7645502686500549,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,disabled cell,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.4876108169555664,0.8136646151542664,0.8369565010070801,0.8136646151542664,1.6506211757659912,0.7777777910232544,0.9058823585510254,0.8368421196937561,0.8958711624145508,0.6274510025978088,0.4864864945411682,0.6274510025978088,1.113937497138977,0.3214285671710968,1.0,0.7248677015304565,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,disabled smiles,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.5024911165237427,0.7701863646507263,0.7810651063919067,0.7701863646507263,1.5512514114379883,0.7857142686843872,0.7764706015586853,0.8554179668426514,1.334896445274353,0.3529411852359772,0.3265306055545807,0.3529411852359772,0.6794717907905579,0.20000000298023224,0.8888888955116272,0.7354497909545898,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,disabled e3 cell,2.0,2.0
+4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.5872906446456909,0.7204968929290771,0.748603343963623,0.7204968929290771,1.4691002368927002,0.7127659320831299,0.7882353067398071,0.7834365367889404,0.9861259460449219,0.47058823704719543,0.3414634168148041,0.47058823704719543,0.8120516538619995,0.21875,0.7777777910232544,0.6111111640930176,768,16,5.190302438307009e-05,beginning,5,True,True,0.14832570639339393,disabled poi e3 cell,2.0,2.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.4507499635219574,0.7938931584358215,0.7906976938247681,0.7938931584358215,1.5845909118652344,0.8095238208770752,0.7727272510528564,0.8913753032684326,0.7332725524902344,0.7117646932601929,0.6201550364494324,0.7117646932601929,1.3319196701049805,0.7407407164573669,0.5333333611488342,0.7803508639335632,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,,23.0,6.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.5854721069335938,0.6870229244232178,0.671999990940094,0.6870229244232178,1.359022855758667,0.7118644118309021,0.6363636255264282,0.7945221662521362,0.6270209550857544,0.6705882549285889,0.6056337952613831,0.6705882549285889,1.2762219905853271,0.641791045665741,0.5733333230018616,0.7409824728965759,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,disabled poi,23.0,6.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.5788887143135071,0.6412213444709778,0.605042040348053,0.6412213444709778,1.2462633848190308,0.6792452931404114,0.5454545617103577,0.7653846740722656,0.686752438545227,0.6764705777168274,0.6043165326118469,0.6764705777168274,1.2807871103286743,0.65625,0.5600000023841858,0.684210479259491,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,disabled cell,23.0,6.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.514518141746521,0.732824444770813,0.7154471278190613,0.732824444770813,1.4482715129852295,0.7719298005104065,0.6666666865348816,0.8331001996994019,0.6408389210700989,0.7117646932601929,0.6141732335090637,0.7117646932601929,1.3259379863739014,0.75,0.5199999809265137,0.7414034605026245,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,disabled smiles,23.0,6.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.6617121696472168,0.6335877776145935,0.529411792755127,0.6335877776145935,1.1629996299743652,0.75,0.40909090638160706,0.739976704120636,0.8525384068489075,0.5882353186607361,0.4067796468734741,0.5882353186607361,0.9950149655342102,0.5581395626068115,0.3199999928474426,0.640842080116272,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,disabled e3 cell,23.0,6.0
+0,tanimoto,556,131,0.8093158660844251,0.19068413391557495,0.5323741007194245,0.4676258992805755,0.5038167938931297,0.4961832061068702,0.4411764705882353,0.5588235294117647,36,0,0.8938848920863309,0.0,0.6634699106216431,0.6412213444709778,0.591304361820221,0.6412213444709778,1.2325257062911987,0.6938775777816772,0.5151515007019043,0.7118880748748779,0.7505530118942261,0.6058823466300964,0.49624061584472656,0.6058823466300964,1.1021230220794678,0.568965494632721,0.4399999976158142,0.600631594657898,256,32,2.510918734835016e-05,beginning,10,True,True,0.28706468218363806,disabled poi e3 cell,23.0,6.0
+1,tanimoto,516,171,0.7510917030567685,0.24890829694323144,0.5193798449612403,0.4806201550387597,0.5497076023391813,0.4502923976608187,0.4411764705882353,0.5588235294117647,34,0,0.8585271317829457,0.0,0.45924118161201477,0.7953216433525085,0.8148148059844971,0.7953216433525085,1.6101365089416504,0.8105263113975525,0.8191489577293396,0.8698535561561584,0.6128262877464294,0.6529411673545837,0.5986394286155701,0.6529411673545837,1.2515805959701538,0.6111111044883728,0.5866666436195374,0.709754467010498,512,32,1.0224727453668235e-05,sum,7,False,True,0.18808733971658673,,23.0,6.0
+1,tanimoto,516,171,0.7510917030567685,0.24890829694323144,0.5193798449612403,0.4806201550387597,0.5497076023391813,0.4502923976608187,0.4411764705882353,0.5588235294117647,34,0,0.8585271317829457,0.0,0.5971808433532715,0.7134503126144409,0.7100591659545898,0.7134503126144409,1.4235094785690308,0.800000011920929,0.6382978558540344,0.7975959777832031,0.7252206802368164,0.6176470518112183,0.5390070676803589,0.6176470518112183,1.1566541194915771,0.5757575631141663,0.5066666603088379,0.666596531867981,512,32,1.0224727453668235e-05,sum,7,False,True,0.18808733971658673,disabled poi,23.0,6.0
+1,tanimoto,516,171,0.7510917030567685,0.24890829694323144,0.5193798449612403,0.4806201550387597,0.5497076023391813,0.4502923976608187,0.4411764705882353,0.5588235294117647,34,0,0.8585271317829457,0.0,0.5410615801811218,0.719298243522644,0.7446808218955994,0.719298243522644,1.4639790058135986,0.7446808218955994,0.7446808218955994,0.7951091527938843,0.7980349659919739,0.6176470518112183,0.5859872698783875,0.6176470518112183,1.203634262084961,0.5609756112098694,0.6133333444595337,0.6270877122879028,512,32,1.0224727453668235e-05,sum,7,False,True,0.18808733971658673,disabled cell,23.0,6.0
+1,tanimoto,516,171,0.7510917030567685,0.24890829694323144,0.5193798449612403,0.4806201550387597,0.5497076023391813,0.4502923976608187,0.4411764705882353,0.5588235294117647,34,0,0.8585271317829457,0.0,0.520171046257019,0.8070175647735596,0.8196721076965332,0.8070175647735596,1.6266896724700928,0.8426966071128845,0.7978723645210266,0.842566967010498,0.7717003226280212,0.6176470518112183,0.5185185074806213,0.6176470518112183,1.1361656188964844,0.5833333134651184,0.46666666865348816,0.6230175495147705,512,32,1.0224727453668235e-05,sum,7,False,True,0.18808733971658673,disabled smiles,23.0,6.0
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+2,tanimoto,507,180,0.7379912663755459,0.26200873362445415,0.514792899408284,0.48520710059171596,0.5611111111111111,0.4388888888888889,0.4411764705882353,0.5588235294117647,34,0,0.854043392504931,0.0,0.6426257491111755,0.7277777791023254,0.7537688612937927,0.7277777791023254,1.4815466403961182,0.7653061151504517,0.7425742745399475,0.79301917552948,1.0303977727890015,0.5823529362678528,0.5359477400779724,0.5823529362678528,1.1183006763458252,0.5256410241127014,0.54666668176651,0.6696140766143799,256,8,2.9516677448774924e-05,concat,9,False,True,0.18534878458993082,,22.0,7.0
+2,tanimoto,507,180,0.7379912663755459,0.26200873362445415,0.514792899408284,0.48520710059171596,0.5611111111111111,0.4388888888888889,0.4411764705882353,0.5588235294117647,34,0,0.854043392504931,0.0,0.6667618155479431,0.6555555462837219,0.730434775352478,0.6555555462837219,1.3859903812408447,0.6511628031730652,0.8316831588745117,0.6949492692947388,0.7117640972137451,0.5764706134796143,0.5955055952072144,0.5764706134796143,1.1719762086868286,0.5145630836486816,0.7066666483879089,0.6468070149421692,256,8,2.9516677448774924e-05,concat,9,False,True,0.18534878458993082,disabled poi,22.0,7.0
+2,tanimoto,507,180,0.7379912663755459,0.26200873362445415,0.514792899408284,0.48520710059171596,0.5611111111111111,0.4388888888888889,0.4411764705882353,0.5588235294117647,34,0,0.854043392504931,0.0,0.6663541197776794,0.6388888955116272,0.7161571979522705,0.6388888955116272,1.355046033859253,0.640625,0.8118811845779419,0.6875548362731934,0.7330195307731628,0.5764706134796143,0.5662650465965271,0.5764706134796143,1.1427357196807861,0.5164835453033447,0.6266666650772095,0.6423859596252441,256,8,2.9516677448774924e-05,concat,9,False,True,0.18534878458993082,disabled cell,22.0,7.0
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+3,tanimoto,584,103,0.8500727802037845,0.14992721979621543,0.5393835616438356,0.4606164383561644,0.4563106796116505,0.5436893203883495,0.4411764705882353,0.5588235294117647,27,0,0.7414383561643836,0.0,0.5715194344520569,0.737864077091217,0.7428571581840515,0.737864077091217,1.4807212352752686,0.6724137663841248,0.8297872543334961,0.7606382966041565,0.670668363571167,0.6529411673545837,0.5986394286155701,0.6529411673545837,1.2515805959701538,0.6111111044883728,0.5866666436195374,0.7232280373573303,256,32,3.1638168552287597e-05,sum,11,True,True,0.10852229897588897,,24.0,5.0
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+3,tanimoto,584,103,0.8500727802037845,0.14992721979621543,0.5393835616438356,0.4606164383561644,0.4563106796116505,0.5436893203883495,0.4411764705882353,0.5588235294117647,27,0,0.7414383561643836,0.0,0.6224578022956848,0.6407766938209534,0.6407766938209534,0.6407766938209534,1.2815533876419067,0.5892857313156128,0.7021276354789734,0.7175151705741882,0.7040374875068665,0.570588231086731,0.5290322303771973,0.570588231086731,1.0996204614639282,0.512499988079071,0.54666668176651,0.6567018032073975,256,32,3.1638168552287597e-05,sum,11,True,True,0.10852229897588897,disabled cell,24.0,5.0
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+4,tanimoto,585,102,0.851528384279476,0.14847161572052403,0.5264957264957265,0.4735042735042735,0.5294117647058824,0.47058823529411764,0.4411764705882353,0.5588235294117647,33,0,0.8478632478632478,0.0,0.4177718460559845,0.7941176295280457,0.8141592741012573,0.7941176295280457,1.6082768440246582,0.7796609997749329,0.8518518805503845,0.8993055820465088,0.6365903615951538,0.6941176652908325,0.611940324306488,0.6941176652908325,1.3060579299926758,0.694915235042572,0.54666668176651,0.7374035120010376,512,32,1.1193029835813452e-05,beginning,3,True,True,0.10647012425893211,,24.0,5.0
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+4,tanimoto,585,102,0.851528384279476,0.14847161572052403,0.5264957264957265,0.4735042735042735,0.5294117647058824,0.47058823529411764,0.4411764705882353,0.5588235294117647,33,0,0.8478632478632478,0.0,0.5775591135025024,0.7058823704719543,0.761904776096344,0.7058823704719543,1.4677871465682983,0.6666666865348816,0.8888888955116272,0.8018904328346252,0.7450157999992371,0.6000000238418579,0.5903614163398743,0.6000000238418579,1.190361499786377,0.5384615659713745,0.653333306312561,0.6857544183731079,512,32,1.1193029835813452e-05,beginning,3,True,True,0.10647012425893211,disabled cell,24.0,5.0
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+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.49918484687805176,0.7558139562606812,0.774193525314331,0.7558139562606812,1.5300074815750122,0.7272727489471436,0.8275862336158752,0.818526029586792,0.7977159023284912,0.5269461274147034,0.5433526039123535,0.5269461274147034,1.070298671722412,0.540229856967926,0.5465116500854492,0.5590008497238159,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,,19.0,5.0
+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.7161619067192078,0.5465116500854492,0.23529411852359772,0.5465116500854492,0.7818057537078857,0.800000011920929,0.13793103396892548,0.5373901128768921,0.711246132850647,0.5329341292381287,0.3709677457809448,0.5329341292381287,0.9039018750190735,0.6052631735801697,0.26744186878204346,0.5505311489105225,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,disabled poi,19.0,5.0
+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.6083741784095764,0.6162790656089783,0.6206896305084229,0.6162790656089783,1.236968755722046,0.6206896305084229,0.6206896305084229,0.6832995414733887,0.8223643898963928,0.485029935836792,0.4819277226924896,0.485029935836792,0.966957688331604,0.5,0.4651162922382355,0.5101205706596375,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,disabled cell,19.0,5.0
+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.5014075636863708,0.7325581312179565,0.7788461446762085,0.7325581312179565,1.511404275894165,0.6694214940071106,0.931034505367279,0.840229868888855,0.7807838320732117,0.5808383226394653,0.6236559152603149,0.5808383226394653,1.2044942378997803,0.5799999833106995,0.6744186282157898,0.6005598306655884,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,disabled smiles,19.0,5.0
+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.6201565265655518,0.6744186282157898,0.7142857313156128,0.6744186282157898,1.3887042999267578,0.642201840877533,0.8045976758003235,0.7353616952896118,0.8778693079948425,0.473053902387619,0.5510203838348389,0.473053902387619,1.0240743160247803,0.4909090995788574,0.6279069781303406,0.4692075848579407,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,disabled e3 cell,19.0,5.0
+0,uniprot,518,172,0.7507246376811594,0.2492753623188406,0.5096525096525096,0.49034749034749037,0.5058139534883721,0.4941860465116279,0.5149700598802395,0.48502994011976047,0,19,0.0,0.03667953667953668,0.710619330406189,0.4767441749572754,0.21052631735801697,0.4767441749572754,0.6872705221176147,0.4444444477558136,0.13793103396892548,0.4067612886428833,0.7095551490783691,0.473053902387619,0.20000000298023224,0.473053902387619,0.6730539202690125,0.4583333432674408,0.12790697813034058,0.4554263651371002,512,16,1.73766026347834e-05,concat,14,True,False,0.32015471030100695,disabled poi e3 cell,19.0,5.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.6508262157440186,0.5603448152542114,0.5048543810844421,0.5603448152542114,1.0651991367340088,0.49056604504585266,0.5199999809265137,0.6260606050491333,0.7397012114524841,0.544910192489624,0.6000000238418579,0.544910192489624,1.144910216331482,0.5480769276618958,0.6627907156944275,0.5938845872879028,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,,18.0,6.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7532435059547424,0.5258620977401733,0.4859813153743744,0.5258620977401733,1.0118434429168701,0.45614033937454224,0.5199999809265137,0.5687878131866455,0.8394447565078735,0.4790419042110443,0.5756097435951233,0.4790419042110443,1.0546516180038452,0.4957983195781708,0.6860465407371521,0.49296581745147705,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,disabled poi,18.0,6.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7339584827423096,0.5431034564971924,0.4421052634716034,0.5431034564971924,0.9852087497711182,0.46666666865348816,0.41999998688697815,0.5483333468437195,0.7281816601753235,0.5209580659866333,0.5454545617103577,0.5209580659866333,1.0664126873016357,0.5333333611488342,0.5581395626068115,0.5251938104629517,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,disabled cell,18.0,6.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7144778966903687,0.6034482717514038,0.6034482717514038,0.6034482717514038,1.2068965435028076,0.5303030014038086,0.699999988079071,0.5971212387084961,0.7713910937309265,0.598802387714386,0.6699507236480713,0.598802387714386,1.2687530517578125,0.5811966061592102,0.7906976938247681,0.5940998792648315,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,disabled smiles,18.0,6.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.76240473985672,0.4655172526836395,0.4655172526836395,0.4655172526836395,0.931034505367279,0.40909090638160706,0.5400000214576721,0.4845454692840576,0.7832589745521545,0.473053902387619,0.5416666865348816,0.473053902387619,1.0147205591201782,0.49056604504585266,0.604651153087616,0.46332186460494995,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,disabled e3 cell,18.0,6.0
+1,uniprot,574,116,0.8318840579710145,0.1681159420289855,0.524390243902439,0.47560975609756095,0.43103448275862066,0.5689655172413793,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7155185341835022,0.517241358757019,0.48148149251937866,0.517241358757019,0.9987228512763977,0.4482758641242981,0.5199999809265137,0.4989393949508667,0.7051386833190918,0.56886225938797,0.5909090638160706,0.56886225938797,1.1597713232040405,0.5777778029441833,0.604651153087616,0.5433533787727356,256,32,1.5687508899959317e-05,sum,9,True,True,0.21700764866182395,disabled poi e3 cell,18.0,6.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.43640053272247314,0.8208954930305481,0.7333333492279053,0.8208954930305481,1.5542287826538086,0.8918918967247009,0.6226415038108826,0.9017003774642944,1.195684790611267,0.5868263244628906,0.6229507923126221,0.5868263244628906,1.2097771167755127,0.5876288414001465,0.6627907156944275,0.5752224922180176,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,,19.0,5.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.7557805180549622,0.46268656849861145,0.5135135054588318,0.46268656849861145,0.9762001037597656,0.4000000059604645,0.7169811129570007,0.4952247738838196,0.7167389988899231,0.485029935836792,0.488095223903656,0.485029935836792,0.973125159740448,0.5,0.4767441749572754,0.5304335951805115,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,disabled poi,19.0,5.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.6547582149505615,0.5820895433425903,0.31707316637039185,0.5820895433425903,0.8991627097129822,0.4482758641242981,0.24528302252292633,0.5826927423477173,0.71503084897995,0.5568862557411194,0.5795454382896423,0.5568862557411194,1.1364316940307617,0.5666666626930237,0.5930232405662537,0.5956790447235107,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,disabled cell,19.0,5.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.6911318302154541,0.6791045069694519,0.5656565427780151,0.6791045069694519,1.2447609901428223,0.6086956262588501,0.5283018946647644,0.5599813461303711,0.7311457395553589,0.5029940009117126,0.5029940009117126,0.5029940009117126,1.0059880018234253,0.5185185074806213,0.4883720874786377,0.5922337174415588,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,disabled smiles,19.0,5.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.6876697540283203,0.6268656849861145,0.5967742204666138,0.6268656849861145,1.223639965057373,0.5211267471313477,0.698113203048706,0.6231074333190918,0.7817475199699402,0.46706587076187134,0.5821596384048462,0.46706587076187134,1.0492255687713623,0.4881889820098877,0.7209302186965942,0.5174418687820435,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,disabled e3 cell,19.0,5.0
+2,uniprot,556,134,0.8057971014492754,0.19420289855072465,0.5359712230215827,0.46402877697841727,0.39552238805970147,0.6044776119402985,0.5149700598802395,0.48502994011976047,0,19,0.0,0.06294964028776978,0.6480645537376404,0.5820895433425903,0.3913043439388275,0.5820895433425903,0.9733939170837402,0.4615384638309479,0.3396226465702057,0.4669228792190552,0.7616036534309387,0.49700599908828735,0.5280898809432983,0.49700599908828735,1.0250959396362305,0.510869562625885,0.5465116500854492,0.4901665151119232,512,8,0.0004158665808644365,beginning,5,False,True,0.15145721821936414,disabled poi e3 cell,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.6956402659416199,0.43396225571632385,0.5408163070678711,0.43396225571632385,0.9747785329818726,0.5047619342803955,0.5824176073074341,0.40917903184890747,0.6876813769340515,0.5508981943130493,0.6268656849861145,0.5508981943130493,1.1777639389038086,0.5478261113166809,0.7325581312179565,0.5967556238174438,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7348209023475647,0.5157232880592346,0.6169154047966003,0.5157232880592346,1.132638692855835,0.5636363625526428,0.6813187003135681,0.4927278757095337,0.7280812859535217,0.485029935836792,0.5784313678741455,0.485029935836792,1.0634613037109375,0.5,0.6860465407371521,0.5687625408172607,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,disabled poi,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7890798449516296,0.4528301954269409,0.3741007149219513,0.4528301954269409,0.8269308805465698,0.5416666865348816,0.2857142984867096,0.4495798349380493,0.6882826685905457,0.56886225938797,0.5764706134796143,0.56886225938797,1.1453328132629395,0.5833333134651184,0.569767415523529,0.620944619178772,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,disabled cell,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7601038217544556,0.49056604504585266,0.5524861812591553,0.49056604504585266,1.0430521965026855,0.5555555820465088,0.5494505763053894,0.5416935682296753,0.7766252160072327,0.5508981943130493,0.623115599155426,0.5508981943130493,1.1740138530731201,0.5486725568771362,0.7209302186965942,0.6232414245605469,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,disabled smiles,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7396054863929749,0.5220125913619995,0.6513761281967163,0.5220125913619995,1.1733887195587158,0.5590550899505615,0.7802197933197021,0.5002424120903015,0.7437199354171753,0.514970064163208,0.6399999856948853,0.514970064163208,1.1549700498580933,0.5179855823516846,0.8372092843055725,0.5467270016670227,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,disabled e3 cell,19.0,5.0
+3,uniprot,531,159,0.7695652173913043,0.23043478260869565,0.4896421845574388,0.5103578154425612,0.5723270440251572,0.4276729559748428,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7567808628082275,0.42138364911079407,0.07999999821186066,0.42138364911079407,0.5013836622238159,0.4444444477558136,0.04395604506134987,0.33734649419784546,0.703303337097168,0.5089820623397827,0.16326530277729034,0.5089820623397827,0.6722473502159119,0.6666666865348816,0.09302325546741486,0.5744329690933228,512,32,1.3752703542925264e-05,beginning,15,True,False,0.32204696106726266,disabled poi e3 cell,19.0,5.0
+4,uniprot,581,109,0.8420289855072464,0.15797101449275364,0.4836488812392427,0.5163511187607573,0.6422018348623854,0.3577981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.6372873783111572,0.5779816508293152,0.6349206566810608,0.5779816508293152,1.212902307510376,0.7142857313156128,0.5714285969734192,0.6844322085380554,0.7016631364822388,0.473053902387619,0.5925925970077515,0.473053902387619,1.0656465291976929,0.4923076927661896,0.7441860437393188,0.5037323832511902,256,32,1.6362501644580523e-05,beginning,13,True,False,0.24461961614565522,,21.0,3.0
+4,uniprot,581,109,0.8420289855072464,0.15797101449275364,0.4836488812392427,0.5163511187607573,0.6422018348623854,0.3577981651376147,0.5149700598802395,0.48502994011976047,0,0,0.0,0.0,0.7862507104873657,0.4403669834136963,0.5196850299835205,0.4403669834136963,0.9600520133972168,0.5789473652839661,0.4714285731315613,0.4822344183921814,0.7701031565666199,0.4790419042110443,0.6063348650932312,0.4790419042110443,1.0853767395019531,0.4962962865829468,0.7790697813034058,0.4787539541721344,256,32,1.6362501644580523e-05,beginning,13,True,False,0.24461961614565522,disabled poi,21.0,3.0
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