diff options
Diffstat (limited to 'models/mutagenicity/crossvalidation/4/test/classification')
| -rw-r--r-- | models/mutagenicity/crossvalidation/4/test/classification | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/4/test/classification b/models/mutagenicity/crossvalidation/4/test/classification deleted file mode 100644 index 5ee1c43..0000000 --- a/models/mutagenicity/crossvalidation/4/test/classification +++ /dev/null @@ -1,831 +0,0 @@ -O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,0,0.6086956521739131,0.0,0.6086956521739131,5 -CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,0,1.0,0.0,1.0,3 -Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,1,0.14795908464509616,0.8520409153549039,1.0,19 -OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0,0.38461538461538464,0.0,0.38461538461538464,6 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0,0.7142857142857143,0.0,0.7142857142857143,6 -Nc1ccccc1,1,0.12409972299168978,0.6759002770083103,0.8,15 -BrC(C1=C(Br)C(=O)OC1O)Br,1,0.0,0.46153846153846156,0.46153846153846156,11 -COCCOCCO,0,0.5158730158730159,0.3174603174603175,0.8333333333333334,5 -O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,0,1.0,0.0,1.0,2 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-OC(=O)/C=C/C(=O)CC(=O)C,0,0.3,0.0,0.3,6 -[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,1,0.19636249303381986,0.30363750696618014,0.5,107 -NC(=N)S(=O)O,,,,0.0,0 -Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,1,0.22129046690040366,0.5120428664329296,0.7333333333333333,106 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0,0.29411764705882354,0.0,0.29411764705882354,2 -CN1CCC=C2C1CCc1c2nc(s1)N,,,,0.34615384615384615,1 -NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,1,0.21840247989562594,0.3969821354889895,0.6153846153846154,21 -CCCCCCC=C,0,1.0,0.0,1.0,6 -CON,,,,0.0,0 -CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,1,0.0,1.0,1.0,4 -CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,1,0.28821207312321045,0.3784545935434562,0.6666666666666666,5 -Clc1ccc2c(c1)c(N)c1c(n2)cccc1,1,0.0,0.6666666666666666,0.6666666666666666,4 -COCCN(c1c(C)cccc1C)C(=O)C(=O)O,0,0.4736842105263158,0.0,0.47368421052631576,9 -CC1CCCC1,0,0.5431495878928336,0.05685041210716634,0.6,24 -N#Cc1c(Cl)cccc1Cl,0,0.3184231991331978,0.0815768008668022,0.4,53 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-OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,0,1.0,0.0,1.0,3 -BrCCOC(=O)C(=O)OCCBr,1,0.0,0.5555555555555556,0.5555555555555556,6 -OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0,0.6956521739130435,0.0,0.6956521739130435,3 -NC(C(=O)O)CCS/C(=C/Cl)/Cl,1,0.30760880058885415,0.3077758147957613,0.6153846153846154,36 -OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,1,0.0,0.7619047619047619,0.7619047619047619,5 -NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,0,0.2823407142238517,0.08129564941251191,0.36363636363636365,4 -Clc1ccc(c(c1)C)O,0,0.5278785042214572,0.1084851321421791,0.6363636363636364,110 -O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,1,0.0,1.0,1.0,13 -O=Cc1ccccc1[N+](=O)[O-],1,0.0,0.75,0.75,3 -OCCc1ccccc1[N+](=O)[O-],1,0.18729096989966557,0.4280936454849499,0.6153846153846154,3 -CCCCCCCCCCCCCCCCCCO,0,0.9260780287474332,0.07392197125256673,1.0,8 -COC(=O)c1ccc(cc1)C=O,0,0.6666666666666666,0.0,0.6666666666666666,2 -COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,1,0.12329685056957784,0.8767031494304223,1.0,7 -CC(c1ccc(cc1)O)(CC(C)(C)C)C,0,0.5433839302575668,0.03994940307576659,0.5833333333333334,51 -[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],0,0.3000333237312438,0.05710953341161334,0.35714285714285715,24 -OC(=O)C(CC(=O)O)CC(=O)O,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0,0.3113835906751438,0.2997275204359673,0.6111111111111112,2 -CCNS(=O)(=O)c1ccc(cc1)C,0,0.36303056236641223,0.2523540530182032,0.6153846153846154,42 -COc1nsc2c1cccc2[N+](=O)[O-],1,0.0,0.6470588235294118,0.6470588235294118,5 -C1CC[C@@H]2[C@@H](C1)CCCC2,0,0.4,0.0,0.4,7 -CO,,,,0.0,0 -c1cc2ccc3c4c2c(c1)ccc4ccc3,1,0.17439339184305627,0.6256066081569438,0.8,27 -N[C@H](C(=O)O)CSCc1ccccc1,0,0.21326939805051293,0.20339726861615381,0.4166666666666667,44 -CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,1,0.0,1.0,1.0,10 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0,0.7500000000000001,0.0,0.75,6 -ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,1,0.0234235646714787,0.37657643532852136,0.4,11 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