diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/4/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/4/test/predictions | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/4/test/predictions b/models/mutagenicity-mp2d/crossvalidation/4/test/predictions new file mode 100644 index 0000000..4753265 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/4/test/predictions @@ -0,0 +1,831 @@ +[O-][N+](=O)c1cccc2c1cccc2,,1,0.04864694022726902,0.9513530597727311,1.0,106 +OCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2 +CN(c1nc(C)c(c(n1)O)C)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 +COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,1.0,1.0,11 +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,,1,0.1812835542905821,0.28930468100353546,0.47058823529411764,17 +COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,0.9428571428571427,0.9428571428571428,8 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,,1,0.0,0.7272727272727273,0.7272727272727273,2 +BrCc1cccc(c1)[N+](=O)[O-],,1,0.35238667440125965,0.46579514378055853,0.8181818181818182,9 +Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.5789473684210527,0.5789473684210527,6 +Cc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.07580509471420276,0.8130837941746861,0.8888888888888888,45 +CC(=N)S,,,,,0.07692307692307693,0 +CN1C=CN(C1/C=N/O)CCOCC#C,,0,0.4444444444444444,0.0,0.4444444444444444,7 +CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,,1,0.0,0.5384615384615384,0.5384615384615384,2 +N#N=Nc1nc2c([nH]1)cccc2,,1,0.16934109839755773,0.4139922349357757,0.5833333333333334,25 +N1CCc2c(C1)cccc2,,0,0.19800412938747416,0.10199587061252581,0.3,9 +COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,3 +Nc1ccc2c(n1)n1cccc(c1n2)C,,1,0.04239530006935182,0.5687158110417594,0.6111111111111112,9 +COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,,1,0.05626674605537362,0.18511256428945397,0.2413793103448276,4 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+[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,,1,0.13115007047306687,0.34253414005324895,0.47368421052631576,45 +O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,,0,0.8225919857517202,0.17740801424827984,1.0,40 +CSc1ccc(cc1)Cl,,0,0.31766193966187845,0.1368835148835761,0.45454545454545453,77 +COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.75,0.0,0.75,4 +OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3 +Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.15046052005233868,0.8019204323286137,0.9523809523809523,13 +[N-]=[N+]=NCCc1ccccc1,,1,0.17796383211773928,0.18567253151862437,0.36363636363636365,31 +Oc1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.3839835023199863,0.41601649768001375,0.8,5 +CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,0.34615384615384615,1 +Nc1cc([N+](=O)[O-])c(cc1Cl)N,,1,0.0,0.6923076923076923,0.6923076923076923,8 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+ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.46153846153846156,0.0,0.46153846153846156,3 +OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,,0,0.5190689555493158,0.4809310444506842,1.0,64 +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,,0,0.2707250581895865,0.10427494181041355,0.375,5 +NCCc1c[nH]cn1,,0,0.4,0.0,0.4,2 +BrC(C1=C(Cl)C(=O)OC1)Br,,1,0.0,0.5,0.5,14 +COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,,0,0.28617085549005966,0.2592836899644858,0.5454545454545454,34 +Cc1ccc2c(c1)ccc1c2cccc1,,1,0.1625189269999644,0.8374810730000356,1.0,31 +[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,,0,0.5714285714285715,0.4285714285714286,1.0,3 +Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,,1,0.0,0.7499999999999999,0.75,11 +OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],,1,0.0,0.53125,0.53125,7 +C1CC2=CC3C(C=C(C1)O2)O3,,,,,0.2222222222222222,1 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,4 +O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],,1,0.08407127782250169,0.9159287221774984,1.0,12 +Fc1c(N)cc(c(c1Cl)F)Cl,,0,0.22220278768297572,0.1414335759533879,0.36363636363636365,14 +OC1CC[N+](CC1)(C)C.[Cl-],,0,0.4444444444444444,0.0,0.4444444444444444,4 +CCOCCOCCOCC,,0,0.6756756756756757,0.32432432432432434,1.0,4 +CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,,,,,0.16666666666666666,0 +O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],,1,0.05610616091117043,0.3438938390888296,0.4,298 +OCc1c(CO)cnc(c1O)C.Cl,,,,,0.9090909090909091,1 +CCCCCCCC[C@H]1CO1,,0,0.8115942028985507,0.18840579710144928,1.0,11 +[O-]P(=O)(OC)O,,,,,0.1111111111111111,0 +O=C(C1OC1)NCc1ccccc1,,1,0.20432409535292834,0.7956759046470716,1.0,34 +COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,,1,0.13609860738706303,0.363901392612937,0.5,216 +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,,1,0.17505719315121165,0.8249428068487883,1.0,19 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+OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,,1,0.0801565502758968,0.7834798133604669,0.8636363636363636,20 +O=NN(CCCC(c1cccnc1)O)C,,1,0.11951340701410763,0.35417080351220814,0.47368421052631576,25 +CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3 +O=NN(CCN(C)C)C,,1,0.0562481076229727,0.44375189237702733,0.5,13 +CC(=O)Nc1ccc(cc1)S(=O)(=O)N,,1,0.28059203449020864,0.3622651083669343,0.6428571428571429,101 +OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,0,0.8772854044003718,0.12271459559962813,1.0,4 +Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,,1,0.078097514187583,0.42190248581241707,0.5,315 +OC(=O)C1OC1C(=O)O,,0,0.3333333333333333,0.0,0.3333333333333333,7 +O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,,1,0.0,1.0,1.0,2 +[O-][n+]1ncc2c(c1)ccnc2,,0,0.3129040275440374,0.270429305789296,0.5833333333333334,26 +Cc1c(C)cccc1C,,0,0.8,0.0,0.8,3 +CC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.11457947032570749,0.7945114387652016,0.9090909090909091,9 +Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,3 +O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,,0,0.7457665708285036,0.25423342917149655,1.0,15 +CCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,11 +O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.4113983554186453,0.17193497791468804,0.5833333333333334,35 +CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8618211438312329,0.13817885616876716,1.0,18 +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,1.0,1.0,27 +Nc1ccccn1,,1,0.22152224407423116,0.2784777559257689,0.5,37 +[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.75,0.75,7 +BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,3 +ClC#N,,,,,0.0,0 +CCCC[C@H](COCCC#N)CC,,0,0.46505411074450576,0.034945889255494196,0.5,56 +CN=C=S,,0,0.15238095238095237,0.13333333333333333,0.2857142857142857,2 +[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],,0,0.4489795918367347,0.12244897959183673,0.5714285714285714,4 +Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.1923543352217373,0.8076456647782627,1.0,17 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