diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/9/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/9/test/predictions | 830 |
1 files changed, 830 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/9/test/predictions b/models/mutagenicity-mp2d/crossvalidation/9/test/predictions new file mode 100644 index 0000000..61c6c66 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/9/test/predictions @@ -0,0 +1,830 @@ +OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,,0,0.6373056994818654,0.3626943005181347,1.0,6 +N#N=Nc1nc2c(n1C)c1ccccc1cc2,,1,0.0,0.75,0.75,3 +OC(=O)c1ccc(c(c1)N)C,,1,0.2790697674418604,0.29235880398671094,0.5714285714285714,2 +[O-][N+](=O)CCC,,0,0.33369241817995277,0.2913075818200472,0.625,17 +O=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6,0.6,5 +C[C@@]1(CO1)[C@H]1CO1,,1,0.12588607054402598,0.31855837390041847,0.4444444444444444,10 +C[C@@H]1O[C@@H](C)CN(C1)N=O,,1,0.0,0.5555555555555556,0.5555555555555556,48 +CNC(=S)N(C)C,,,,,0.42857142857142855,1 +COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,,1,0.13796380247518006,0.23240656789519026,0.37037037037037035,17 +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,,0,1.0,0.0,1.0,6 +O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,,1,0.0,0.6521739130434783,0.6521739130434783,2 +Cc1cc(C)c2c(c1N)nsn2,,1,0.1050672051492396,0.4663613662793318,0.5714285714285714,14 +ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.12372518112248702,0.876274818877513,1.0,26 +Fc1ccccc1C(=O)c1c(C)nn(c1N)C,,0,0.1433898543586857,0.10661014564131428,0.25,5 +O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,,,,,0.13793103448275862,0 +CN(C(=O)c1cccnc1S(=O)(=O)N)C,,0,0.625,0.0,0.625,9 +CCS(=O)CCSP(=O)(OC)OC,,1,0.2648002036141512,0.7351997963858488,1.0,5 +CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,,1,0.20084225189745167,0.25370320264800283,0.45454545454545453,15 +CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4 +CCN(N=O)CC,,1,0.0,0.625,0.625,3 +ClCC(Cl)Cl,,,,,0.2,0 +O/N=C/c1ccccn1,,0,0.24449559534607032,0.17217107132059634,0.4166666666666667,19 +O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.05530206707687859,0.9446979329231213,1.0,38 +[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],,1,0.02126824088258672,0.9787317591174132,1.0,92 +Cc1nc2c(nc1C)ccc(c2C)N,,1,0.0,0.6428571428571429,0.6428571428571429,3 +Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,6 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,,1,0.01897139847710751,0.9810286015228926,1.0,111 +Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.0685811042272269,0.7091966735505509,0.7777777777777778,13 +Cc1cccc(c1)N,,0,0.5524009814230634,0.33648790746582535,0.8888888888888888,5 +O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,,1,0.0,0.8181818181818182,0.8181818181818182,7 +O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,,,,,1.0,1 +Cc1cc(C)cc(c1)N,,1,0.3115500198327268,0.4027356944529876,0.7142857142857143,79 +C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,,0.17647058823529413,0 +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,,0,0.8123074688909664,0.12886900169726895,0.9411764705882353,4 +O=NN([C@@H](c1ccccc1)OC(=O)C)C,,1,0.08276382212128579,0.3172361778787143,0.4,38 +Fc1ccc(c2c1ccc1c2nccc1)F,,1,0.0,0.7692307692307693,0.7692307692307693,2 +Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,,1,0.0,0.7222222222222222,0.7222222222222222,8 +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.22245927506278196,0.777540724937218,1.0,24 +OCC(c1ccc(cc1)NC(=O)N(C)C)C,,0,0.6114582062889826,0.10282750799673171,0.7142857142857143,22 +NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,4 +Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,,1,0.11148884960570765,0.38851115039429235,0.5,38 +NC(C(=O)O)CCS/C(=C/Cl)/Cl,,0,0.3347182202424556,0.28066639514215985,0.6153846153846154,33 +ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,8 +O=C(C(=O)O)C(=O)O,,,,,0.2,0 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+CCOc1cccc2c1nccc2,,1,0.23037583924333094,0.34105273218524046,0.5714285714285714,153 +Nc1sc2c(n1)cc(c(c2)C)C,,1,0.22581976824375286,0.23571869329470868,0.46153846153846156,11 +OC[C@H]1CCCO1,,0,0.7450202625631434,0.2549797374368566,1.0,42 +NC(C(=O)O)CN=N#N,,1,0.22500949109709983,0.3204450543574456,0.5454545454545454,34 +CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,,0,0.1981810329497244,0.13515230038360895,0.3333333333333333,6 +[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.2897086238923739,0.1547358205520705,0.4444444444444444,7 +Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,,1,0.17464914242461405,0.18898722121174957,0.36363636363636365,17 +CCCCOC(=O)c1ccc(cc1)O,,0,0.7692307692307693,0.0,0.7692307692307693,8 +O=CC(=O)O,,,,,0.2222222222222222,1 +CCCCN(CCCC)CCO,,0,0.625,0.0,0.625,2 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],,0,0.8125,0.0,0.8125,3 +CCOC(=O)N(N=O)CC,,1,0.0,0.6153846153846154,0.6153846153846154,3 +Nc1ccc(c(c1)S(=O)(=O)O)N,,0,0.5833333333333334,0.0,0.5833333333333334,6 +OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,,1,0.0,0.8333333333333334,0.8333333333333334,2 +COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,,0,0.25806451612903225,0.0,0.25806451612903225,2 +ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,,1,0.0,0.7777777777777778,0.7777777777777778,11 +CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,,0,0.2882858694840288,0.15615857496041555,0.4444444444444444,15 +BrCc1cccc(c1)CBr,,0,0.49808429118773956,0.335249042145594,0.8333333333333334,3 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.05728902747312266,0.770297179423429,0.8275862068965517,12 +CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,5 +Oc1ccc2c(c1)cccn2,,1,0.39340644550466897,0.42477537267714927,0.8181818181818182,5 +N#C/C(=C\c1ccco1)/C(=O)OC,,0,0.3104575163398693,0.27777777777777773,0.5882352941176471,2 +N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,,0,0.18163334002439666,0.058366659975603356,0.24,4 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