diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/5/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/5/test/predictions | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/5/test/predictions b/models/mutagenicity-mp2d/crossvalidation/5/test/predictions new file mode 100644 index 0000000..8f29bc6 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/5/test/predictions @@ -0,0 +1,831 @@ +O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,,1,0.04284046222603981,0.5571595377739602,0.6,10 +OC(=O)CC[C@@H](C(=O)O)N,,0,0.7777777777777778,0.0,0.7777777777777778,2 +CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2 +OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,,0,1.0,0.0,1.0,3 +ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.501816891926515,0.2709103808007577,0.7727272727272727,15 +CCC(C(=O)NC(=O)N)(CC)Br,,0,0.15189873417721517,0.08339538346984364,0.23529411764705882,3 +OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,,0,0.4194971975611018,0.2120817498073192,0.631578947368421,3 +COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,,,,,1.0,1 +COc1cc(Cl)c(cc1Cl)OC,,0,0.36026357211694515,0.024351812498439415,0.38461538461538464,19 +Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.5789473684210527,0.0,0.5789473684210527,2 +OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.4164421755500213,0.021057824449978734,0.4375,31 +CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,,0,0.5483870967741935,0.0,0.5483870967741935,2 +O=C(c1ccc(cc1)Cl)NCOC(=O)C,,1,0.2422713212993072,0.2910620120340261,0.5333333333333333,25 +CCOC(=O)CNC(=O)C=[N+]=[N-],,0,0.23928154714406813,0.13571845285593187,0.375,25 +Cn1c(N)nc2c1cc1ccncc1n2,,0,0.4037698412698413,0.20734126984126985,0.6111111111111112,3 +O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3 +COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,,1,0.2633883795018482,0.2699449538314852,0.5333333333333333,81 +CONC(=O)Nc1ccc(cc1)Br,,0,0.5384615384615384,0.0,0.5384615384615384,2 +O=CN(c1ccccc1)O,,1,0.3456133687808583,0.4321644089969195,0.7777777777777778,4 +CC(=O)Nc1cccc(c1)N,,1,0.3035334151685131,0.38877427713917917,0.6923076923076923,7 +COC(=O)C1=C(C)C(OC1=O)C(C)C,,0,0.20107361963190185,0.17392638036809815,0.375,5 +ON(c1ccccc1)C(=O)C,,1,0.22224861646728702,0.577751383532713,0.8,14 +Clc1ccc(cn1)Cl,,0,0.26505008974668537,0.11956529486869925,0.38461538461538464,10 +CCC(CC(CC(Cl)C)Cl)Cl,,1,0.11764705882352941,0.1323529411764706,0.25,2 +Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],,1,0.0,0.625,0.625,2 +CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,,1,0.06542278815742296,0.5456883229536883,0.6111111111111112,32 +NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,,0,0.2222222222222222,0.0,0.2222222222222222,2 +c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,,1,0.3637805778664293,0.43621942213357084,0.8,79 +COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.8571428571428571,0.8571428571428571,4 +CCN(CCCC(=O)O)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2 +OS(=O)(=O)c1ccccc1,,0,0.6,0.0,0.6,2 +OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,,1,0.07505935565410268,0.5249406443458974,0.6,71 +O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,,0,0.48148148148148145,0.0,0.48148148148148145,25 +c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,,1,0.0,0.8333333333333334,0.8333333333333334,12 +Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,,1,0.10967402733964249,0.8903259726603575,1.0,32 +CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,,0,0.3333333333333333,0.0,0.3333333333333333,3 +OC(=O)C(Br)(Br)Br,,,,,0.16666666666666666,0 +COc1cc(CCC(=O)C)ccc1O,,0,0.6,0.0,0.6,2 +[O-][N+](=O)C1CCCC1,,0,0.3787251102498998,0.12127488975010023,0.5,14 +OCCN=N#N,,1,0.0,0.3333333333333333,0.3333333333333333,13 +COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,,1,0.23244638110381494,0.6475536188961851,0.88,5 +O=NN1CCN(CC1)C,,1,0.010530907846315374,0.4894690921536846,0.5,44 +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],,0,0.510569105691057,0.15609756097560976,0.6666666666666666,4 +COC(=O)/C(=C/c1ccc(o1)Br)/C#N,,0,0.341435264013905,0.24680003010374213,0.5882352941176471,9 +CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,1,0.2309906965216086,0.26900930347839136,0.5,51 +CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.6521739130434783,0.6521739130434783,2 +O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],,1,0.04531389863543568,0.45468610136456433,0.5,319 +Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,,1,0.0,1.0,1.0,4 +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,7 +Fc1cc2cccnc2c2c1cccn2,,0,0.3047306874557052,0.29526931254429484,0.6,4 +O=C1N(C)CCCN1C,,,,,0.21428571428571427,1 +COc1ccn(c(=O)n1)CC(CN=N#N)O,,1,0.0,0.65,0.65,3 +ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,,1,0.08830702254307975,0.30058186634580913,0.3888888888888889,256 +OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,,1,0.0,0.85,0.85,3 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,,0,0.5292539351002551,0.15824606489974483,0.6875,6 +COC(=O)c1ccco1,,0,0.2647498518766884,0.1352501481233116,0.4,16 +C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,,0,0.43928315412186386,0.2007168458781362,0.64,3 +C1N2CN3CN1CN(C2)C3,,,,,1.0,1 +CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,1.0,0.0,1.0,6 +Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,,0,0.4652330799831168,0.013027789582100591,0.4782608695652174,34 +OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,,0,0.31720785788747535,0.18279214211252462,0.5,34 +NC1CCCCC1,,0,0.8,0.0,0.8,3 +N#CCc1ccc(cc1)Cl,,0,0.415240510229016,0.1403150453265396,0.5555555555555556,83 +ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,,1,0.0,1.0,1.0,3 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],,1,0.060935085007727985,0.9390649149922721,1.0,30 +NCN,,,,,0.0,0 +CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,,0,0.40317499386466266,0.017877637714284685,0.42105263157894735,43 +OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,0,0.37163523620940686,0.08291021833604766,0.45454545454545453,11 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1,0,0.7692307692307693,0.0,0.7692307692307693,6 +[O-]P(=O)=O.[Na+].[Na+],,,,,0.16666666666666666,0 +[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,9 +CC(=O)/C=C/c1ccco1,,0,0.28755407890087403,0.17398438263758756,0.46153846153846156,12 +Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.0,0.6896551724137931,0.6896551724137931,2 +C=C=O,,,,,0.0,0 +COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,,1,0.09392905007679198,0.2632138070660652,0.35714285714285715,53 +ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,,1,0.0,0.625,0.625,3 +CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,3 +Oc1ccc2c(c1N)cccc2,,0,0.5631016042780749,0.33689839572192515,0.9,2 +OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.72,0.0,0.72,6 +COCN(c1c(CC)cccc1CC)C(=O)CCl,,0,0.43312041186004396,0.21393841166936792,0.6470588235294118,3 +C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2 +Cc1nccc2c1[nH]c1c2cccc1.Cl,,1,0.0,0.9166666666666666,0.9166666666666666,3 +ON1c2ccccc2C(=O)C1(C)c1ccccc1,,0,0.9145894315205668,0.08541056847943305,1.0,6 +CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8333333333333334,0.8333333333333334,2 +O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,,1,0.2868614118278608,0.46313858817213915,0.75,6 +CC12OC1C1CCCCC1c1c2cccc1,,0,0.47058823529411764,0.0,0.47058823529411764,5 +Cc1c(N)cccc1Cl,,1,0.18968416550327824,0.31031583449672173,0.5,172 +O=c1[nH]cc(cc1N)c1ccncc1,,1,0.16468044486249436,0.3353195551375056,0.5,24 +CCCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,5 +CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,,0,0.2739907941107165,0.01633178653444482,0.2903225806451613,18 +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.8181818181818182,0.0,0.8181818181818182,7 +OC(=O)C[C@@H](C(=O)O)Cl,,0,0.3524072081764389,0.022592791823561054,0.375,14 +c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,,1,0.06865434140826197,0.931345658591738,1.0,71 +CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,,1,0.0,0.9333333333333333,0.9333333333333333,6 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,,1,0.0,0.75,0.75,20 +Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.75,0.75,8 +Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.08665761362731053,0.24667571970602278,0.3333333333333333,150 +CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,,1,0.130124014061508,0.2865426526051587,0.4166666666666667,72 +COc1ccccc1[N+](=O)[O-],,1,0.10132555673382822,0.6486744432661719,0.75,7 +Cc1ccc(cc1)Cc1ccccc1,,1,0.2638865077908938,0.4027801588757729,0.6666666666666666,294 +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,,0,0.5158759487450368,0.4341240512549632,0.95,27 +O=CC(=C(Cl)Cl)Cl,,1,0.07897238403977869,0.34959904453164986,0.42857142857142855,7 +NC(C(=O)O)CS/C=C/Cl,,0,0.5393398520395873,0.4606601479604127,1.0,30 +CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,,1,0.3071830519695465,0.5817058369193424,0.8888888888888888,8 +ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.06793938812522557,0.9320606118747745,1.0,29 +O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,,0,0.972927607401606,0.027072392598394054,1.0,27 +OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,,0,0.15979303301578182,0.11798474476199595,0.2777777777777778,10 +CC(Cc1ccccc1)N,,0,0.2933806885286445,0.20661931147135548,0.5,43 +OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,,1,0.0,0.75,0.75,3 +CC[C@H](OS(=O)(=O)C)C,,1,0.0,1.0,1.0,2 +ICC[C@@H]1OC[C@H](O1)CO,,1,0.13413626111092247,0.29443516746050613,0.42857142857142855,11 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,,1,0.0,0.9473684210526314,0.9473684210526315,3 +CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,,0,0.7779148666104296,0.22208513338957045,1.0,16 +COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,,1,0.0,0.5217391304347826,0.5217391304347826,2 +CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.6666666666666666,0.0,0.6666666666666666,2 +CC(=O)Nc1cccc(c1)O,,1,0.387724071702945,0.43045774647887336,0.8181818181818182,7 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+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,,0,1.0,0.0,1.0,2 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,11 +CCC/C=C(\C=O)/CC,,0,0.6521251627248453,0.34787483727515467,1.0,7 +CCOCCOC(=O)/C=C\c1ccc(cc1)OC,,0,0.7628208065893654,0.23717919341063468,1.0,43 +OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,,1,0.11082583443427974,0.7127035773304261,0.8235294117647058,9 +[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.7272727272727273,0.0,0.7272727272727273,2 +O[C@@H](COc1cccc2c1cccc2)CNC(C)C,,0,0.631578947368421,0.0,0.631578947368421,5 +O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,,1,0.3461538461538462,0.6538461538461539,1.0,2 +CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,,,,,0.6724137931034483,1 +O[C@@H]1COC(=C(C1=O)O)C,,1,0.0,1.0,1.0,2 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