diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/6/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/6/test/predictions | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/6/test/predictions b/models/mutagenicity-mp2d/crossvalidation/6/test/predictions new file mode 100644 index 0000000..8a8b2fb --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/6/test/predictions @@ -0,0 +1,831 @@ +Nc1ccc(cc1)F,,1,0.13282357479290974,0.42273198076264584,0.5555555555555556,163 +CC1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.2216624685138539,0.7783375314861462,1.0,8 +CCOC(=O)CNC(=O)C(Br)C,,1,0.4422222358999537,0.5577777641000462,1.0,35 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,,1,0.20842105263157892,0.479078947368421,0.6875,3 +[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,,1,0.08851322821664481,0.4499483102448937,0.5384615384615384,473 +O=C1NCCN1c1ncc(s1)[N+](=O)[O-],,1,0.0,0.6111111111111112,0.6111111111111112,2 +Nc1cccc(c1C)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,4 +ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,,0,0.4088447788655453,0.03559966557889911,0.4444444444444444,9 +C1CCC(CC1)N=C=NC1CCCCC1,,0,0.375,0.0,0.375,2 +NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,,0,0.3333333333333333,0.0,0.3333333333333333,4 +OC(=O)c1ccc(cc1)N,,0,0.5714285714285714,0.0,0.5714285714285714,2 +CON,,,,,0.0,0 +BrCCOC(=O)CC(C(=O)OCCBr)O,,1,0.22947991126448114,0.40688372509915527,0.6363636363636364,6 +ONc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.55,0.55,9 +Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,,1,0.47773085859852366,0.5222691414014763,1.0,20 +OCCNC(=O)N(CCCl)N=O,,1,0.0,0.6923076923076922,0.6923076923076923,21 +CC(C[C@H](O)C)C,,0,0.7771007055805003,0.22289929441949966,1.0,17 +NN(C(=O)C)C(=O)C,,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4 +C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,,1,0.07029489397409018,0.4297051060259098,0.5,185 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,,,,,0.15625,0 +Nc1ccccc1,,1,0.12409972299168978,0.6759002770083103,0.8,15 +CCCCc1cc(C)cc(c1O)CCCC,,0,0.3159208965394034,0.06869448807598119,0.38461538461538464,25 +OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.6,0.0,0.6,2 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+[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,,,,,0.3333333333333333,1 +COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.19252582362336673,0.8074741763766333,1.0,228 +BrC/C=C\CBr,,,,,0.4,1 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,,0,0.3976429353341403,0.009764472073267095,0.4074074074074074,31 +O=CCC(c1ccc(cc1)C(C)(C)C)C,,0,0.2627246118289959,0.0706087215043374,0.3333333333333333,14 +ClCC1=C(Cl)C(=O)OC1O,,1,0.0,1.0,1.0,5 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,,0,0.9090909090909092,0.0,0.9090909090909091,15 +CC(CCOC(=O)C)C,,0,0.42260351639547383,0.12285102905907151,0.5454545454545454,30 +OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,,1,0.2568264452729566,0.5667029664917492,0.8235294117647058,10 +[O-][N+](=O)c1ccc2c3c1CCc3ccc2,,1,0.09092515388986785,0.5757415127767987,0.6666666666666666,7 +Clc1ccc(cc1)CNC1CCCC1,,0,0.2555625822639572,0.07777075106937609,0.3333333333333333,47 +CCCCCCCCCC,,0,1.0,0.0,1.0,5 +O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2 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