diff options
Diffstat (limited to 'models/mutagenicity/crossvalidation/5/test/classification')
| -rw-r--r-- | models/mutagenicity/crossvalidation/5/test/classification | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/5/test/classification b/models/mutagenicity/crossvalidation/5/test/classification deleted file mode 100644 index 1a9b0ff..0000000 --- a/models/mutagenicity/crossvalidation/5/test/classification +++ /dev/null @@ -1,831 +0,0 @@ -Clc1ccc(c(c1)Cl)C(=O)O,0,0.7,0.0,0.7,3 -ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1,0.0,0.6666666666666666,0.6666666666666666,2 -C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,1,0.18414322250639387,0.3783567774936061,0.5625,3 -CN(c1ccc(cc1)/N=N/c1ccccc1)C,1,0.3117338815636931,0.6882661184363068,1.0,29 -Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],1,0.0,0.888888888888889,0.8888888888888888,19 -[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,1,0.0,0.7368421052631579,0.7368421052631579,5 -N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,1,0.0,0.6842105263157895,0.6842105263157895,4 -ClCc1c2ccccc2c(c2c1cccc2)C,1,0.09429020429544263,0.6557097957045573,0.75,7 -OC1C(O)C=Cc2c1cccn2,1,0.1210215206480372,0.4123118126852961,0.5333333333333333,60 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-ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,,,,0.14285714285714285,0 -Fc1ccccc1C(=O)c1c(C)nn(c1N)C,1,0.15806082071284425,0.20557554292351943,0.36363636363636365,6 -CCN/N=N/CC,,,,1.0,1 -O=C(c1ccccc1N)OC1CCCCC1,0,0.6153846153846154,0.0,0.6153846153846154,3 -OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,1,0.22653209667013233,0.591649721511686,0.8181818181818182,13 -CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,0,0.25,0.0,0.25,3 -CC(=O)Nc1cccc2c1ncc(c2)F,1,0.25137660811546914,0.3956822154139426,0.6470588235294118,101 -CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],,,,0.4,1 -[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],1,0.4411764705882353,0.5588235294117647,1.0,3 -ClCc1ccccc1,0,0.8333333333333333,0.0,0.8333333333333334,4 -CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,1,0.0,1.0,1.0,2 -c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,1,0.0,0.875,0.875,17 -OCCCCl,0,0.3733126153248519,0.19811595610371954,0.5714285714285714,23 -CS(=O)(=O)C,,,,0.16666666666666666,0 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-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,0,0.8076923076923077,0.0,0.8076923076923077,3 -NNc1nncc2c1nccc2,1,0.14308436971730792,0.3569156302826921,0.5,57 -O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,1,0.12651004115599682,0.23712632248036683,0.36363636363636365,21 -C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,1,0.0,1.0,1.0,3 -Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,1,0.11816930169810629,0.26278307925427463,0.38095238095238093,124 -C[C@@H]1CNC[C@H](O1)C,0,0.26108676599474145,0.16748466257668707,0.42857142857142855,5 -O(Cc1cccc2c1cccc2)CC1CO1,1,0.0,1.0,1.0,2 -OCC12OOC2(C)c2c(O1)cccc2,1,0.26466165413533826,0.46867167919799496,0.7333333333333333,3 -OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,1,0.3221476510067114,0.4278523489932886,0.75,4 -Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,1,0.0,0.68,0.68,3 -OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,0,0.6936475970776793,0.3063524029223208,1.0,45 -CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,1,0.3629445090445129,0.44955549095548714,0.8125,19 -O1CC1Cc1ccccc1,1,0.0,1.0,1.0,11 -[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],1,0.03326286777080804,0.966737132229192,1.0,93 -CCCC[C@H](COCCC#N)CC,0,0.4661862034325395,0.0338137965674605,0.5,58 -CN(N=Nc1ccccc1)C,1,0.0923076923076923,0.5076923076923077,0.6,6 -O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,1,0.10130866870018695,0.3217682543767361,0.4230769230769231,6 -COc1ccc2c(c1)nc(n2C)N,0,0.4641350210970464,0.20253164556962025,0.6666666666666666,3 -Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,0,0.6666666666666666,0.0,0.6666666666666666,2 -COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,1,0.0,0.8571428571428571,0.8571428571428571,3 -CN(/N=N/c1ccc(cc1)Br)C,1,0.4100830659091549,0.589916934090845,1.0,23 -Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],1,0.0463677327369207,0.7536322672630793,0.8,34 -OCCCN(N=O)CC,1,0.0,0.7272727272727273,0.7272727272727273,3 -O=c1[nH]cc(cc1O)C(F)(F)F,0,0.34276283479437564,0.11877562674408595,0.46153846153846156,6 -COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,1,0.0,1.0,1.0,4 -CCCCBr,0,0.7021774075697794,0.131155925763554,0.8333333333333334,46 -Brc1c2ccc3c(c2cc2c1cccc2)cccc3,1,0.05335365853658537,0.6466463414634147,0.7,14 -O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,1,0.1256265465389252,0.4993734534610748,0.625,5 -CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,1,0.0913454841459835,0.2142100714095721,0.3055555555555556,21 -O=NN1CCCN(CC1)N=O,1,0.0,0.6666666666666666,0.6666666666666666,2 -Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,1,0.16172091590512372,0.8382790840948763,1.0,5 -CC(=O)Nc1ccc(cc1)C,0,0.43463417196828813,0.38354764621353016,0.8181818181818182,10 -[O-]Cl.[Na+],,,,0.2,0 -CCCCC/C(=C\c1ccccc1)/C=O,0,0.885212068454817,0.11478793154518298,1.0,78 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,0,0.9230769230769231,0.0,0.9230769230769231,15 -Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,0,0.68,0.0,0.68,3 -OCCNC(=O)[C@H](O)C,0,0.5349869530008098,0.46501304699919016,1.0,5 -CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,1,0.22898279381823616,0.7710172061817638,1.0,79 -Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,1,0.12659259938536324,0.5272535544607906,0.6538461538461539,10 -[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6842105263157895,0.6842105263157895,3 -OCC(=O)N(c1ccc(cc1)Cl)O,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2 -Cn1c(O)nc(nc1=O)NC(C)(C)C,0,0.42857142857142855,0.0,0.42857142857142855,6 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0,0.85,0.0,0.85,6 -OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0,0.8333333333333334,0.0,0.8333333333333334,3 -CC(CC(=O)Nc1ccc(cc1)O)O,0,0.3402613640690372,0.2847386359309627,0.625,67 -Nc1ccc(c(c1C)N)N=Nc1ccccc1,1,0.0,1.0,1.0,6 -Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,,,,1.0,1 -OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,0,0.31084486457051025,0.18915513542948972,0.5,35 -O=C(N(C)C)Nc1ccc(c(c1)Cl)C,0,0.4727540500736377,0.1272459499263623,0.6,5 -CC(c1ccc2c(c1)ccc1c2cccc1C)C,1,0.12543739991696817,0.5668702923907241,0.6923076923076923,28 -O=C1C=CC(=O)C1(Cl)Cl,,,,0.4444444444444444,1 -O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,0,0.36145574855252277,0.1940998070030328,0.5555555555555556,10 -CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,0,0.7452229299363058,0.2547770700636943,1.0,3 -O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,1,0.0,1.0,1.0,12 -CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,0,0.2222222222222222,0.0,0.2222222222222222,13 -Nc1cc2cccc3c2c2c1cccc2cc3,1,0.0,0.7777777777777778,0.7777777777777778,15 -O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],1,0.06257728697552699,0.9374227130244729,1.0,15 -CS(=O)C,,,,0.10526315789473684,0 -O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,1,0.0,1.0,1.0,4 -O1CCOCCOCCOCCOCCOCCOCC1,0,0.6666666666666666,0.3333333333333333,1.0,3 -COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,1,0.0,0.5625,0.5625,2 |