Updated 10% test with fixed Tanimoto-based split

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

@@ -59,36 +59,6 @@ fold,split_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_in
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-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
@@ -129,13 +99,43 @@ fold,split_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_in
 2,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5302325581395348,0.4697674418604651,0.5341614906832298,0.4658385093167702,0.17647058823529413,0.8235294117647058,37,69,0.9007751937984496,0.19069767441860466,0.47282570600509644,0.7763975262641907,0.7721518874168396,0.7763975262641907,1.5485494136810303,0.8472222089767456,0.7093023061752319,0.8809301853179932,1.0046319961547852,0.5490196347236633,0.41025641560554504,0.5490196347236633,0.9592760801315308,0.2666666805744171,0.8888888955116272,0.6772487163543701,768,16,1.3939698836118966e-05,sum,7,True,True,0.17616412205244186,disabled e3,2.0,2.0
 3,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,42,69,0.9209302325581395,0.16589147286821707,0.5629382729530334,0.7204968929290771,0.759358286857605,0.7204968929290771,1.4798551797866821,0.6960784196853638,0.8352941274642944,0.8252321481704712,1.2526665925979614,0.5686274766921997,0.44999998807907104,0.5686274766921997,1.018627405166626,0.29032257199287415,1.0,0.761904776096344,256,8,1.2710799573159034e-05,beginning,14,False,True,0.2120743959448067,disabled e3,2.0,2.0
 4,e3_ligase,645,161,0.8002481389578163,0.19975186104218362,0.5317829457364341,0.4682170542635659,0.5279503105590062,0.4720496894409938,0.17647058823529413,0.8235294117647058,41,80,0.9193798449612403,0.20310077519379846,0.47912535071372986,0.8136646151542664,0.8275862336158752,0.8136646151542664,1.6412508487701416,0.8089887499809265,0.8470588326454163,0.8608359098434448,1.1564266681671143,0.529411792755127,0.4285714328289032,0.529411792755127,0.9579832553863525,0.27272728085517883,1.0,0.70634925365448,256,32,4.897897485866796e-05,beginning,10,True,True,0.16921049309587075,disabled e3,2.0,2.0
-0,tanimoto,669,125,0.8425692695214105,0.1574307304785894,0.5261584454409567,0.47384155455904337,0.472,0.528,0.4126984126984127,0.5873015873015873,36,0,0.8729446935724963,0.0,0.6418557167053223,0.7200000286102295,0.7008547186851501,0.7200000286102295,1.4208548069000244,0.7068965435028076,0.694915235042572,0.740883469581604,0.5301486849784851,0.7936508059501648,0.6976743936538696,0.7936508059501648,1.4913251399993896,0.8823529481887817,0.5769230723381042,0.820166289806366,512,16,0.00045443839603360173,sum,6,False,True,0.12542334011440948,disabled e3,38.0,8.0
-1,tanimoto,595,199,0.7493702770780857,0.2506297229219144,0.5378151260504201,0.46218487394957986,0.457286432160804,0.542713567839196,0.4126984126984127,0.5873015873015873,45,0,0.9277310924369748,0.0,0.5334761142730713,0.7437185645103455,0.7487684488296509,0.7437185645103455,1.4924869537353516,0.6785714030265808,0.8351648449897766,0.8423891067504883,0.6125152111053467,0.6984127163887024,0.6415094137191772,0.6984127163887024,1.3399221897125244,0.6296296119689941,0.6538461446762085,0.7869023084640503,512,32,2.9446190484375956e-05,beginning,10,False,True,0.26918954067637135,disabled e3,33.0,13.0
-2,tanimoto,648,146,0.8161209068010076,0.18387909319899245,0.5169753086419753,0.48302469135802467,0.5205479452054794,0.4794520547945205,0.4126984126984127,0.5873015873015873,33,0,0.8302469135802469,0.0,0.5207920074462891,0.7397260069847107,0.7397260069847107,0.7397260069847107,1.4794520139694214,0.7714285850524902,0.7105262875556946,0.8254698514938354,0.5546764135360718,0.761904776096344,0.6666666865348816,0.761904776096344,1.4285714626312256,0.7894737124443054,0.5769230723381042,0.8160082697868347,512,8,1.1956660786319351e-05,sum,8,False,True,0.27792982587670056,disabled e3,39.0,7.0
-3,tanimoto,683,111,0.8602015113350125,0.1397984886649874,0.5168374816983895,0.48316251830161056,0.5225225225225225,0.4774774774774775,0.4126984126984127,0.5873015873015873,33,0,0.8096632503660323,0.0,0.6114543676376343,0.6756756901741028,0.71875,0.6756756901741028,1.394425630569458,0.6571428775787354,0.7931034564971924,0.744957685470581,0.505525529384613,0.7936508059501648,0.7636363506317139,0.7936508059501648,1.5572872161865234,0.7241379022598267,0.807692289352417,0.8316007852554321,256,32,1.2104000749292834e-05,beginning,5,True,True,0.19429355378036953,disabled e3,36.0,10.0
-4,tanimoto,581,213,0.7317380352644837,0.2682619647355164,0.48881239242685026,0.5111876075731497,0.596244131455399,0.40375586854460094,0.4126984126984127,0.5873015873015873,35,0,0.8364888123924269,0.0,0.6092628240585327,0.7089201807975769,0.732758641242981,0.7089201807975769,1.441678762435913,0.8095238208770752,0.6692913174629211,0.786943793296814,0.502110481262207,0.8253968358039856,0.7555555701255798,0.8253968358039856,1.5809524059295654,0.8947368264198303,0.6538461446762085,0.8669438362121582,768,32,1.426804902206303e-05,beginning,14,True,True,0.10903303771436627,disabled e3,38.0,8.0
 0,uniprot,560,212,0.7253886010362695,0.27461139896373055,0.5446428571428571,0.45535714285714285,0.4056603773584906,0.5943396226415094,0.5411764705882353,0.4588235294117647,0,35,0.0,0.10357142857142858,0.6570445895195007,0.650943398475647,0.569767415523529,0.650943398475647,1.2207107543945312,0.569767415523529,0.569767415523529,0.6526393890380859,0.8408581018447876,0.5529412031173706,0.3870967626571655,0.5529412031173706,0.9400379657745361,0.75,0.260869562625885,0.46822744607925415,512,32,1.4999172644291505e-05,sum,3,True,True,0.1345162823716716,disabled e3,24.0,10.0
 1,uniprot,627,145,0.8121761658031088,0.1878238341968912,0.5167464114832536,0.48325358851674644,0.46206896551724136,0.5379310344827586,0.5411764705882353,0.4588235294117647,0,28,0.0,0.06698564593301436,0.4547560513019562,0.7724137902259827,0.7843137383460999,0.7724137902259827,1.5567275285720825,0.6976743936538696,0.89552241563797,0.8763872981071472,0.7688263654708862,0.5882353186607361,0.6153846383094788,0.5882353186607361,1.2036199569702148,0.6222222447395325,0.6086956262588501,0.5808249711990356,512,16,1.0355038769334324e-05,sum,3,False,True,0.445686378914531,disabled e3,27.0,7.0
 2,uniprot,662,110,0.8575129533678757,0.14248704663212436,0.5060422960725075,0.49395770392749244,0.509090909090909,0.4909090909090909,0.5411764705882353,0.4588235294117647,0,0,0.0,0.0,0.8046701550483704,0.5454545617103577,0.3589743673801422,0.5454545617103577,0.9044289588928223,0.6363636255264282,0.25,0.5785383582115173,0.7978597283363342,0.4588235318660736,0.37837839126586914,0.4588235318660736,0.8372019529342651,0.5,0.30434781312942505,0.5423634052276611,256,16,2.5420809497929118e-05,concat,14,True,False,0.12453369745597159,disabled e3,28.0,6.0
 3,uniprot,546,226,0.7072538860103627,0.2927461139896373,0.4835164835164835,0.5164835164835165,0.5619469026548672,0.43805309734513276,0.5411764705882353,0.4588235294117647,0,8,0.0,0.040293040293040296,0.7238333821296692,0.47787609696388245,0.4732142984867096,0.47787609696388245,0.951090395450592,0.5463917255401611,0.4173228442668915,0.46011292934417725,0.7563382387161255,0.4588235318660736,0.4651162922382355,0.4588235318660736,0.9239398241043091,0.5,0.43478259444236755,0.47881829738616943,256,32,1.4209357498115797e-05,sum,14,True,True,0.4598403526554519,disabled e3,27.0,7.0
-4,uniprot,693,79,0.8976683937823834,0.10233160621761658,0.48484848484848486,0.5151515151515151,0.6962025316455697,0.3037974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,0.01443001443001443,0.7527484893798828,0.5443037748336792,0.5714285969734192,0.5443037748336792,1.1157324314117432,0.8275862336158752,0.4363636374473572,0.560606062412262,0.8644971251487732,0.48235294222831726,0.3333333432674408,0.48235294222831726,0.8156862854957581,0.550000011920929,0.239130437374115,0.4843924343585968,512,8,1.4296141891288488e-05,sum,6,False,True,0.4463759547019735,disabled e3,30.0,4.0
+4,uniprot,693,79,0.8976683937823834,0.10233160621761658,0.48484848484848486,0.5151515151515151,0.6962025316455697,0.3037974683544304,0.5411764705882353,0.4588235294117647,0,8,0.0,0.01443001443001443,0.7527484893798828,0.5443037748336792,0.5714285969734192,0.5443037748336792,1.1157324314117432,0.8275862336158752,0.4363636374473572,0.560606062412262,0.8644971251487732,0.48235294222831726,0.3333333432674408,0.48235294222831726,0.8156862854957581,0.550000011920929,0.239130437374115,0.4843924343585968,512,8,1.4296141891288488e-05,sum,6,False,True,0.4463759547019735,disabled e3,30.0,4.0
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.5190397500991821,0.7599999904632568,0.7962962985038757,0.7599999904632568,1.5562963485717773,0.7543859481811523,0.843137264251709,0.837270975112915,0.6044019460678101,0.7058823704719543,0.6376811861991882,0.7058823704719543,1.3435635566711426,0.7586206793785095,0.550000011920929,0.8033334016799927,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.5338776111602783,0.7345454692840576,0.7574750781059265,0.7345454692840576,1.492020606994629,0.7702702879905701,0.7450980544090271,0.8165380954742432,0.7357627153396606,0.658823549747467,0.5396825671195984,0.658823549747467,1.1985061168670654,0.739130437374115,0.42500001192092896,0.7427778244018555,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled e3
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.6159622669219971,0.6945454478263855,0.6818181872367859,0.6945454478263855,1.3763636350631714,0.8108108043670654,0.5882353186607361,0.8014036417007446,0.5939090251922607,0.729411780834198,0.701298713684082,0.729411780834198,1.4307105541229248,0.7297297120094299,0.675000011920929,0.7741665840148926,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled poi
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.6329562067985535,0.6872727274894714,0.6666666865348816,0.6872727274894714,1.353939414024353,0.8190476298332214,0.5620915293693542,0.786215603351593,0.916072428226471,0.6941176652908325,0.5666666626930237,0.6941176652908325,1.260784387588501,0.8500000238418579,0.42500001192092896,0.7616666555404663,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled cell
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.5500625967979431,0.7272727489471436,0.747474730014801,0.7272727489471436,1.4747474193572998,0.7708333134651184,0.7254902124404907,0.8121450543403625,0.6741728782653809,0.7058823704719543,0.5901639461517334,0.7058823704719543,1.296046257019043,0.8571428656578064,0.44999998807907104,0.758888840675354,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled smiles
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.5782099962234497,0.6472727060317993,0.6666666865348816,0.6472727060317993,1.3139393329620361,0.7028985619544983,0.6339869499206543,0.7668756246566772,0.8501086831092834,0.658823549747467,0.5797101259231567,0.658823549747467,1.2385337352752686,0.6896551847457886,0.5,0.7094444036483765,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled e3 cell
+0,tanimoto,497,275,0.6437823834196891,0.35621761658031087,0.4909456740442656,0.5090543259557344,0.5563636363636364,0.44363636363636366,0.47058823529411764,0.5294117647058824,45,0,0.9577464788732394,0.0,38,17,0.6240918636322021,0.6218181848526001,0.6285714507102966,0.6218181848526001,1.250389575958252,0.6929134130477905,0.5751634240150452,0.7040608525276184,0.6257845163345337,0.658823549747467,0.650602400302887,0.658823549747467,1.309425950050354,0.6279069781303406,0.675000011920929,0.6741666793823242,768,8,4.475305228076765e-05,concat,12,True,False,0.18113271658630692,disabled poi e3 cell
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.46602964401245117,0.7678571343421936,0.7833333611488342,0.7678571343421936,1.5511904954910278,0.7460317611694336,0.8245614171028137,0.8564593195915222,0.5951801538467407,0.7176470756530762,0.6571428775787354,0.7176470756530762,1.3747899532318115,0.7666666507720947,0.574999988079071,0.861111044883728,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.575535237789154,0.7321428656578064,0.75,0.7321428656578064,1.4821429252624512,0.7142857313156128,0.7894737124443054,0.7987241148948669,0.8468737602233887,0.658823549747467,0.5245901346206665,0.658823549747467,1.1834137439727783,0.761904776096344,0.4000000059604645,0.7727777361869812,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled e3
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.6423597931861877,0.6607142686843872,0.6346153616905212,0.6607142686843872,1.2953295707702637,0.7021276354789734,0.5789473652839661,0.7529505491256714,0.6160295009613037,0.6470588445663452,0.5588235259056091,0.6470588445663452,1.2058823108673096,0.6785714030265808,0.4749999940395355,0.7980555295944214,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled poi
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.5558239221572876,0.7410714030265808,0.752136766910553,0.7410714030265808,1.4932081699371338,0.7333333492279053,0.7719298005104065,0.7996810674667358,0.6487298607826233,0.7058823704719543,0.6153846383094788,0.7058823704719543,1.321267008781433,0.800000011920929,0.5,0.7755554914474487,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled cell
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.48557132482528687,0.7589285969734192,0.7804877758026123,0.7589285969734192,1.5394163131713867,0.7272727489471436,0.8421052694320679,0.8169059157371521,0.7865338325500488,0.7176470756530762,0.625,0.7176470756530762,1.3426470756530762,0.8333333134651184,0.5,0.7388888597488403,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled smiles
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.6175188422203064,0.6517857313156128,0.642201840877533,0.6517857313156128,1.293987512588501,0.6730769276618958,0.6140350699424744,0.7642742991447449,0.8545271158218384,0.5882353186607361,0.38596490025520325,0.5882353186607361,0.9742002487182617,0.6470588445663452,0.2750000059604645,0.7183333039283752,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled e3 cell
+1,tanimoto,660,112,0.8549222797927462,0.14507772020725387,0.5151515151515151,0.48484848484848486,0.5089285714285714,0.49107142857142855,0.47058823529411764,0.5294117647058824,32,0,0.7893939393939394,0.0,45,10,0.7327066659927368,0.5982142686843872,0.5794392228126526,0.5982142686843872,1.1776535511016846,0.6200000047683716,0.5438596606254578,0.6228070259094238,0.6312723755836487,0.5529412031173706,0.42424243688583374,0.5529412031173706,0.9771836400032043,0.5384615659713745,0.3499999940395355,0.6508333086967468,768,16,1.0346768177890783e-05,beginning,11,False,True,0.4588021341151147,disabled poi e3 cell
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5389681458473206,0.7653061151504517,0.6849315166473389,0.7653061151504517,1.4502376317977905,0.6944444179534912,0.6756756901741028,0.8258750438690186,0.6356504559516907,0.729411780834198,0.6666666865348816,0.729411780834198,1.3960784673690796,0.7931034564971924,0.574999988079071,0.855555534362793,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5564432740211487,0.7755101919174194,0.738095223903656,0.7755101919174194,1.5136053562164307,0.6595744490623474,0.837837815284729,0.8241028189659119,0.752370297908783,0.6823529601097107,0.6086956262588501,0.6823529601097107,1.291048526763916,0.7241379022598267,0.5249999761581421,0.7522221803665161,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled e3
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5206137895584106,0.7551020383834839,0.7209302186965942,0.7551020383834839,1.4760322570800781,0.6326530575752258,0.837837815284729,0.8413823843002319,0.6186237335205078,0.7411764860153198,0.7555555701255798,0.7411764860153198,1.4967319965362549,0.6800000071525574,0.8500000238418579,0.7819445133209229,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled poi
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5406548976898193,0.7244898080825806,0.6896551847457886,0.7244898080825806,1.4141449928283691,0.6000000238418579,0.8108108043670654,0.84470534324646,0.6722796559333801,0.7411764860153198,0.6857143044471741,0.7411764860153198,1.4268908500671387,0.800000011920929,0.6000000238418579,0.7633333206176758,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled cell
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.530921459197998,0.7653061151504517,0.7228915691375732,0.7653061151504517,1.488197684288025,0.6521739363670349,0.8108108043670654,0.8258750438690186,0.8125990629196167,0.7058823704719543,0.60317462682724,0.7058823704719543,1.3090569972991943,0.8260869383811951,0.4749999940395355,0.7516666650772095,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled smiles
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5148863196372986,0.7346938848495483,0.6388888955116272,0.7346938848495483,1.3735828399658203,0.6571428775787354,0.6216216087341309,0.8278688788414001,1.0258674621582031,0.658823549747467,0.508474588394165,0.658823549747467,1.1672980785369873,0.7894737124443054,0.375,0.7183333039283752,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled e3 cell
+2,tanimoto,674,98,0.8730569948186528,0.12694300518134716,0.5341246290801187,0.4658753709198813,0.37755102040816324,0.6224489795918368,0.47058823529411764,0.5294117647058824,34,0,0.7106824925816023,0.0,44,11,0.5543374419212341,0.6836734414100647,0.5974025726318359,0.6836734414100647,1.2810759544372559,0.574999988079071,0.6216216087341309,0.7751439809799194,0.6094678640365601,0.6235294342041016,0.5151515007019043,0.6235294342041016,1.1386809349060059,0.6538461446762085,0.42500001192092896,0.7275000214576721,256,8,9.284424346245154e-05,sum,4,True,True,0.10449287356241183,disabled poi e3 cell
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.5292103290557861,0.7329545617103577,0.7638190984725952,0.7329545617103577,1.4967737197875977,0.7524752616882324,0.7755101919174194,0.8246991038322449,0.5311329364776611,0.7058823704719543,0.6478873491287231,0.7058823704719543,1.3537697792053223,0.7419354915618896,0.574999988079071,0.8427777290344238,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.5889270901679993,0.7329545617103577,0.7431694269180298,0.7329545617103577,1.4761240482330322,0.800000011920929,0.6938775777816772,0.7922554016113281,0.7231264114379883,0.658823549747467,0.5538461804389954,0.658823549747467,1.2126697301864624,0.7200000286102295,0.44999998807907104,0.7166666984558105,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled e3
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.6298198103904724,0.6988636255264282,0.7534883618354797,0.6988636255264282,1.4523520469665527,0.692307710647583,0.8265306353569031,0.7268445491790771,0.6434610486030579,0.7058823704719543,0.747474730014801,0.7058823704719543,1.4533571004867554,0.6271186470985413,0.925000011920929,0.7691666483879089,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled poi
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.7770376801490784,0.6363636255264282,0.5733333230018616,0.6363636255264282,1.2096970081329346,0.8269230723381042,0.43877550959587097,0.7601386308670044,0.8724402189254761,0.6000000238418579,0.3199999928474426,0.6000000238418579,0.9200000166893005,0.800000011920929,0.20000000298023224,0.7355555295944214,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled cell
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.5169026255607605,0.7954545617103577,0.8163265585899353,0.7954545617103577,1.611781120300293,0.8163265585899353,0.8163265585899353,0.8373233675956726,0.8701031804084778,0.6941176652908325,0.59375,0.6941176652908325,1.2878676652908325,0.7916666865348816,0.4749999940395355,0.676111102104187,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled smiles
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.6560378670692444,0.6534090638160706,0.6702702641487122,0.6534090638160706,1.3236793279647827,0.7126436829566956,0.6326530575752258,0.7338435053825378,0.78160160779953,0.6352941393852234,0.5866666436195374,0.6352941393852234,1.2219607830047607,0.6285714507102966,0.550000011920929,0.6461111307144165,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled e3 cell
+3,tanimoto,596,176,0.772020725388601,0.22797927461139897,0.5016778523489933,0.4983221476510067,0.5568181818181818,0.4431818181818182,0.47058823529411764,0.5294117647058824,39,0,0.8758389261744967,0.0,46,9,0.7079553604125977,0.5625,0.5157232880592346,0.5625,1.0782232284545898,0.6721311211585999,0.4183673560619354,0.648547887802124,0.633131206035614,0.6117647290229797,0.6117647290229797,0.6117647290229797,1.2235294580459595,0.5777778029441833,0.6499999761581421,0.6647222638130188,512,8,1.3244286175583202e-05,sum,5,True,True,0.4240709723146409,disabled poi e3 cell
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.406619131565094,0.8468468189239502,0.852173924446106,0.8468468189239502,1.6990207433700562,0.7777777910232544,0.942307710647583,0.9181877374649048,0.8848016858100891,0.7176470756530762,0.6129032373428345,0.7176470756530762,1.3305503129959106,0.8636363744735718,0.4749999940395355,0.8383333683013916,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.4598158001899719,0.7747747898101807,0.7747747898101807,0.7747747898101807,1.5495495796203613,0.7288135886192322,0.8269230723381042,0.87125164270401,0.8077335953712463,0.6705882549285889,0.5882353186607361,0.6705882549285889,1.2588236331939697,0.7142857313156128,0.5,0.7494444847106934,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled e3
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.49951329827308655,0.7837837934494019,0.7777777910232544,0.7837837934494019,1.5615615844726562,0.75,0.807692289352417,0.8412646055221558,0.5707327127456665,0.7647058963775635,0.75,0.7647058963775635,1.5147058963775635,0.75,0.75,0.788611114025116,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled poi
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.507964551448822,0.7297297120094299,0.6938775777816772,0.7297297120094299,1.423607349395752,0.739130437374115,0.6538461446762085,0.8207300901412964,0.7333334684371948,0.6941176652908325,0.5806451439857483,0.6941176652908325,1.2747628688812256,0.8181818127632141,0.44999998807907104,0.7872222065925598,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled cell
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.3937217891216278,0.8198198080062866,0.8245614171028137,0.8198198080062866,1.6443812847137451,0.7580645084381104,0.9038461446762085,0.9110169410705566,0.7925617098808289,0.7058823704719543,0.60317462682724,0.7058823704719543,1.3090569972991943,0.8260869383811951,0.4749999940395355,0.7538889050483704,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled smiles
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.5201333165168762,0.7207207083702087,0.7394958138465881,0.7207207083702087,1.4602165222167969,0.6567164063453674,0.8461538553237915,0.8005214929580688,0.7315655946731567,0.6470588445663452,0.5945945978164673,0.6470588445663452,1.2416534423828125,0.6470588445663452,0.550000011920929,0.7333333492279053,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled e3 cell
+4,tanimoto,661,111,0.8562176165803109,0.14378238341968913,0.5219364599092284,0.47806354009077157,0.46846846846846846,0.5315315315315315,0.47058823529411764,0.5294117647058824,37,0,0.869894099848714,0.0,47,8,0.6033523082733154,0.6216216087341309,0.5333333611488342,0.6216216087341309,1.1549549102783203,0.6315789222717285,0.4615384638309479,0.7363103032112122,0.6214984655380249,0.6235294342041016,0.46666666865348816,0.6235294342041016,1.090196132659912,0.699999988079071,0.3499999940395355,0.6897221803665161,512,16,1.8504751692693087e-05,beginning,5,False,True,0.2171630263172708,disabled poi e3 cell