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diff --git a/models/mutagenicity-mp2d/crossvalidation/1/test-prediction.csv b/models/mutagenicity-mp2d/crossvalidation/1/test-prediction.csv
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@@ -0,0 +1,832 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
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+Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,15
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+CCCCCCCC/C=C\CCCCCCCC(=O)OC,,0,0.6470588235294118,0.0,0.6470588235294118,2
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+CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.6521739130434782,0.6521739130434783,3
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+OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,,0,0.7169923250899114,0.14015053205294575,0.8571428571428571,5
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+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,,0,0.5929708526632732,0.20702914733672692,0.8,9
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+ClC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5384615384615384,0.5384615384615384,17
+O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,,1,0.39682444935235484,0.4213573688294634,0.8181818181818182,10
+[Cu].[Cu].O,,0,0.2983050847457627,0.10169491525423728,0.4,3
+CCC(=O)O,,0,0.7391345696623871,0.06086543033761294,0.8,23
+CCN=NO,,1,0.0,0.8333333333333334,0.8333333333333334,5
+OCCc1c[nH]c2c1cccc2CC,,0,0.29469221398649337,0.20530778601350666,0.5,48
+COc1ccc(cc1)/C(=C\C(=O)O)/Br,,1,0.44869698587694085,0.46796968078972595,0.9166666666666666,69
+BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,,1,0.18089395267309377,0.24767747589833478,0.42857142857142855,8
+[O-][N+](=O)c1ccccc1,,1,0.17893750394515148,0.6782053531977057,0.8571428571428571,50
+COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,0.7142857142857143,0.7142857142857143,6
+CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,8
+N#Cc1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
+BrC([N+](=O)[O-])(Br)Br,,1,0.07181889149102264,0.21389539422326306,0.2857142857142857,12
+CCOC(=O)C(Br)C,,0,0.6727688976568869,0.32723110234311314,1.0,35
+CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.4866522032916416,0.47488625824682,0.9615384615384616,105
+[O-][N+](=O)c1ccccc1Cl,,1,0.11155378486055777,0.6157189424121694,0.7272727272727273,6
+O=CN(c1ccc(c(c1)Cl)Cl)O,,0,0.5204347826086957,0.22956521739130434,0.75,3
+Cc1cccc(c1O)C,,0,0.625,0.0,0.625,2
+OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,5
+O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,1.0,0.0,1.0,3
+Nc1ccc(c(c1)C)C,,1,0.23731459797033563,0.429352068696331,0.6666666666666666,6
+COC(=O)CCCC(=O)OC,,0,0.5368078725123897,0.1774778417733245,0.7142857142857143,33
+Oc1c(O)cccc1O,,0,0.45823964364352066,0.34176035635647944,0.8,140
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,,1,0.0,0.6153846153846154,0.6153846153846154,3
+ONc1c(C)cccc1C,,1,0.2802089447693811,0.38645772189728556,0.6666666666666666,109
+CCCCBr,,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2
+CCC(=O)C,,0,0.38677644116245835,0.1132235588375417,0.5,14
+COCCOCCOC,,1,0.27586206896551724,0.7241379310344828,1.0,3
+OCCCNC(=O)C(C(CO)(C)C)O,,0,0.3146186440677966,0.24788135593220337,0.5625,4
+CC(CN1CC(OC1=O)C)O,,,,,1.0,1
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],,1,0.0,0.75,0.75,19
+Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,,1,0.16021972436108153,0.33978027563891844,0.5,72
+OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,,0,0.5625,0.0,0.5625,3
+c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,,1,0.0,1.0,1.0,11
+[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.4214876033057851,0.5785123966942148,1.0,3
+CCCCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,10
+OC(=O)CS.[Na+],,0,0.8,0.0,0.8,10
+C/C(=N/O)/C(=O)C,,0,0.8,0.2,1.0,2
+Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,,1,0.09732052578361983,0.9026794742163802,1.0,11
+Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.14617783237267318,0.672003985809145,0.8181818181818182,10
+CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,,1,0.0,0.9375,0.9375,2
+O=c1[nH]cc(cc1N)c1ccncc1,,1,0.17577487974016703,0.32422512025983297,0.5,25
+Cc1c(N)ccc(c1C)N,,1,0.0,0.625,0.625,2
+CC([N+](=O)[O-])(C)C,,1,0.0870195794053662,0.1986947063089195,0.2857142857142857,13
+CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.3913043478260869,0.0,0.391304347826087,2
+Cn1ncc(c(c1=O)Cl)N,,0,0.31868131868131866,0.14285714285714285,0.46153846153846156,3
+Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,,0,0.39230769230769225,0.29999999999999993,0.6923076923076923,2
+CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.08888694542900105,0.911113054570999,1.0,21
+FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,2
+Cc1nnc(c(=O)n1N)c1ccccc1,,1,0.2498702646600934,0.3126297353399066,0.5625,3
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,,0,0.9166666666666666,0.0,0.9166666666666666,3
+Nc1scc(n1)c1ccccc1,,1,0.18202853121855844,0.31797146878144156,0.5,24
+OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,,0,0.631578947368421,0.0,0.631578947368421,2
+Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,,1,0.11756446259892776,0.8824355374010723,1.0,36
+ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,,1,0.07190301628297559,0.6480969837170244,0.72,10
+OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.3637961335676626,0.6362038664323375,1.0,5
+Clc1ncccc1Cl,,0,0.23484708723801037,0.12878927639835328,0.36363636363636365,12
+Cc1nsc(c1)N,,,,,0.875,1
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,,0,0.5763037614325619,0.3467731616443613,0.9230769230769231,118
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,,1,0.12450899902262565,0.3254910009773744,0.45,19
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,,1,0.10385085851337372,0.187815808153293,0.2916666666666667,21
+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,,1,0.08728047493830096,0.28771952506169907,0.375,14
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,,0,0.7,0.0,0.7,2
+Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.04327553548011074,0.9567244645198892,1.0,22
+O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.2689655172413793,0.43103448275862066,0.7,3
+OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.2855863820436472,0.18809782848266848,0.47368421052631576,13
+CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,,1,0.0,1.0,1.0,2
+CCSCCOP(=S)(OCC)OCC,,0,0.6666666666666666,0.0,0.6666666666666666,5
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,,0,0.517893855917428,0.202106144082572,0.72,3
+NC(=O)/N=N/C(=O)N,,0,0.5,0.5,1.0,2
+O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.8235294117647058,0.8235294117647058,10
+OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,,0,0.6111111111111112,0.0,0.6111111111111112,5
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0788671068710913,0.7487191000254603,0.8275862068965517,9
+CNC(=O)Oc1cccc2c1cccc2,,1,0.2134146341463415,0.5558161350844277,0.7692307692307693,3
+CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,,1,0.0,0.9,0.9,14
+C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.3333333333333333,0.3333333333333333,49
+Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,,0,0.6923076923076923,0.0,0.6923076923076923,4
+NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,,0,0.30988120160094684,0.05375516203541681,0.36363636363636365,6
+NC(=S)c1c(Cl)cccc1Cl,,0,0.2891496782938614,0.07448668534250227,0.36363636363636365,36
+COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,,1,0.09568174213277886,0.4376515912005545,0.5333333333333333,397
+O=NN1CCC(=O)CC1,,1,0.0,0.4615384615384616,0.46153846153846156,47
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,,0,0.24031017840703553,0.15968982159296446,0.4,32
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,,0,0.5766299934577482,0.12337000654225173,0.7,25
+CC(=O)/C=C/c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3
+[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.035260326663705883,0.9647396733362942,1.0,79
+ClCCOP(OCCCl)OCCCl,,1,0.14858490566037735,0.22641509433962265,0.375,3
+CC(C(CCl)Br)Br,,1,0.1756802433665709,0.824319756633429,1.0,9
+CCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,10
+CNc1ccc(cc1)[N+](=O)[O-],,1,0.09683188701666136,0.5281681129833387,0.625,556
+CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,,0,0.30434782608695654,0.0,0.30434782608695654,2
+COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.4166432386842845,0.5833567613157155,1.0,5
+NCCNCCO,,1,0.2285714285714286,0.34285714285714286,0.5714285714285714,5
+c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,,1,0.1631992228608435,0.8368007771391565,1.0,10
+C=Cc1ccncc1,,0,0.3001913201087503,0.09980867989124963,0.4,16
+[O-][N+](=O)c1cccc(c1Cl)Cl,,1,0.25493687277436067,0.5632449454074576,0.8181818181818182,6
+N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.5454545454545454,0.0,0.5454545454545454,7
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,,1,0.11376508249199706,0.5016195328926184,0.6153846153846154,10
+BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.27894151816646684,0.4829632437382951,0.7619047619047619,20
+OCC(C)C,,0,0.3143939393939394,0.0606060606060606,0.375,5
+Nc1ccc(cc1)N=Nc1ccccc1,,1,0.088388911209321,0.9116110887906789,1.0,9
+COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.3411497730711044,0.6588502269288956,1.0,5
+Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,,0,0.18775449775295922,0.09795978796132647,0.2857142857142857,23
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,,1,0.0,0.75,0.75,7
+C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,,0,0.75,0.0,0.75,3
+CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,,1,0.07653651296139125,0.3679079314830531,0.4444444444444444,17
+CCCCCCC1OC1,,0,0.8115942028985507,0.18840579710144928,1.0,11
+COc1cccc2c1nc(s2)N,,1,0.19509204726009602,0.304907952739904,0.5,26
+Cl/C=C(\SCc1ccccc1)/Cl,,1,0.13140643623361145,0.26859356376638865,0.4,9
+O=Nc1ccc(cc1)Oc1ccccc1,,1,0.1301512538809684,0.36984874611903157,0.5,60
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,19
+COc1cc(Cl)nnc1c1ccccc1,,0,0.23445873621029842,0.17463217288061067,0.4090909090909091,13
+COc1nncc2c1cccn2,,1,0.14633412036161433,0.35366587963838564,0.5,56
+C1CCC2C(C1)c1ccccc1C1C2O1,,0,0.6875,0.0,0.6875,2
+Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,,0,0.4444444444444444,0.0,0.4444444444444444,5
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,,0,0.2696725948390422,0.06366073849429107,0.3333333333333333,14
+C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,,1,0.05850115462501662,0.3532635512573363,0.4117647058823529,330
+CCc1ccccc1,,0,0.32177402071616007,0.24965455071241138,0.5714285714285714,124
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,,0,1.0,0.0,1.0,5
+CNc1ccc2c(c1)c1cc(O)ccc1cc2,,1,0.0,0.5833333333333334,0.5833333333333334,3
+O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,6
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,,0,0.7419354838709677,0.0,0.7419354838709677,2
+NC(=N)NNc1ccc(cc1)N=NC(=S)N,,,,,,0
+O=C1NCC[n+]2c1cccc2,,0,0.1786329837002019,0.05946225439503619,0.23809523809523808,4
+CC(=O)OCC=C,,0,0.289572030049621,0.16497342449583355,0.45454545454545453,32
+CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,,0,0.20411684331510008,0.1708831566848999,0.375,25
+c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,,1,0.1078237384095439,0.5844839538981483,0.6923076923076923,13
+CCCCOCCOCCO,,0,0.7987760646645449,0.2012239353354551,1.0,66
+O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,,,,,0.45454545454545453,1
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,,0,0.6153846153846154,0.0,0.6153846153846154,2
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.47023086269744835,0.029769137302551638,0.5,31
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,,0,0.5551826966934862,0.4448173033065138,1.0,18
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,,1,0.24224502797013794,0.6744216386965286,0.9166666666666666,19
+Nc1sc2c(n1)cc(c(c2)Cl)Cl,,1,0.20336193278781547,0.2581765287506461,0.46153846153846156,9
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,,0,0.5825959988622357,0.1793087630425262,0.7619047619047619,19
+Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,,1,0.0,0.5714285714285714,0.5714285714285714,3
+OC(=O)[C@H](O)C.[Na+],,0,0.5406966190630976,0.03073195236547383,0.5714285714285714,15
+Cc1cc(N)cc(c1)N,,1,0.31250000000000006,0.4017857142857143,0.7142857142857143,2
+Cc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.18447915736257303,0.7044097315263159,0.8888888888888888,32
+CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,1,0.17448156135064158,0.2655184386493585,0.44,17
+O=C/C(=C(/C(=O)O)\Br)/Br,,1,0.0975609756097561,0.23577235772357721,0.3333333333333333,4
+OCc1ccc(cc1)C,,0,0.3079909699063931,0.2634376015221783,0.5714285714285714,161
+COc1cc(N)ccc1NC(=O)C,,1,0.2134935304990758,0.43356529303033603,0.6470588235294118,3
+c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,,1,0.13060029282576868,0.8693997071742313,1.0,56
+COc1c2ccc(cc2nc2c1cco2)O,,1,0.08286638781469496,0.7406630239500107,0.8235294117647058,8
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