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authorChristoph Helma <helma@in-silico.ch>2021-02-12 19:54:07 +0100
committerChristoph Helma <helma@in-silico.ch>2021-02-12 19:54:07 +0100
commita29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (patch)
treea957d9ac455e7345c51f3ab6075698f552c497d1 /models/mutagenicity-mp2d/crossvalidation/8/test/predictions
parent158e9a7ecbc467c3db77c354f203b1176b0fc3f2 (diff)
model.rb refactored, mp2d models updated
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/8/test/predictions')
-rw-r--r--models/mutagenicity-mp2d/crossvalidation/8/test/predictions831
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/8/test/predictions b/models/mutagenicity-mp2d/crossvalidation/8/test/predictions
new file mode 100644
index 0000000..3b656f5
--- /dev/null
+++ b/models/mutagenicity-mp2d/crossvalidation/8/test/predictions
@@ -0,0 +1,831 @@
+CCn1c(N)nc2c1ccc1c2nc(cn1)C,,1,0.0,1.0,1.0,3
+SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.18509064219082405,0.8149093578091761,1.0,10
+ClN1C(=O)N(C(C1=O)(C)C)Cl,,,,,0.13333333333333333,0
+CCCC[C@H](COC[C@H]1CO1)CC,,0,0.4551079802200255,0.12822535311330788,0.5833333333333334,98
+Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.75,0.75,12
+O=NN(c1ccccc1)COC(=O)C,,1,0.10808209497662898,0.2765332896387557,0.38461538461538464,25
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,,1,0.12078333359206418,0.643922548760877,0.7647058823529411,6
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,6
+c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.09189083055173768,0.4535637149028077,0.5454545454545454,6
+Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.7272727272727273,0.0,0.7272727272727273,7
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,,0,0.4860039587048774,0.22232937462845595,0.7083333333333334,21
+COc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,9
+Cl[Cu]Cl,,,,,0.0,0
+O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,,0,0.22050815568012982,0.08383967040682669,0.30434782608695654,14
+CC(=O)Nc1snc2c1cccc2,,0,0.43830570902394106,0.22836095764272557,0.6666666666666666,6
+N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.7500000000000001,0.75,2
+O1C[C@@H]1COc1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,18
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+COC(=O)c1ccccc1S(=O)(=O)N,,0,0.4059698181790206,0.06069684848764603,0.4666666666666667,46
+BrCC(=C)Br,,,,,0.14285714285714285,0
+OC(=O)O.N.N,,0,1.0,0.0,1.0,2
+c1ccc2c(c1)[nH]c1c2ccnc1,,1,0.1217921866516731,0.37820781334832687,0.5,291
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+O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,1.0,0.0,1.0,6
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+COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,,1,0.22134421314201577,0.5911557868579844,0.8125,13
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+COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,2
+COC(=O)C(=C)C,,0,0.44183715757522524,0.1137183979803303,0.5555555555555556,33
+C1CCC2C(C1)c1ccccc1C1C2O1,,0,0.6875,0.0,0.6875,2
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,,1,0.0,0.7142857142857143,0.7142857142857143,2
+c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,,1,0.1608542849418762,0.6169234928359016,0.7777777777777778,9
+CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.2512939192472006,0.015372747419466076,0.26666666666666666,48
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.18259941927483417,0.5674005807251659,0.75,12
+Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],,0,0.6666666666666666,0.0,0.6666666666666666,2
+OC(=O)Cc1ccc(cc1)N,,1,0.14292778461920716,0.35707221538079287,0.5,117
+CNc1snc2c1cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,7
+OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.9583333333333334,0.0,0.9583333333333334,2
+CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,12
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+[O-][N+](=O)c1cccc2c1snc2,,1,0.0,0.5714285714285714,0.5714285714285714,3
+Clc1ccccc1Cl,,0,0.8,0.0,0.8,3
+Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,,1,0.0,0.7,0.7,5
+c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,,1,0.0,0.8,0.8,5
+COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,,0,0.7297297297297297,0.0,0.7297297297297297,5
+O=NN(C(=N)N[N+](=O)[O-])C,,1,0.0,0.6153846153846154,0.6153846153846154,4
+ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,,1,0.3243243243243243,0.3423423423423423,0.6666666666666666,2
+OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,,0,0.5769230769230769,0.0,0.5769230769230769,4
+CSCNc1ccccc1C(=O)C,,1,0.20638383843272393,0.25515462310573767,0.46153846153846156,16
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.07103584034754278,0.9289641596524574,1.0,13
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.23799578142248856,0.6620042185775115,0.9,10
+OCc1ccccc1,,0,0.5714285714285714,0.0,0.5714285714285714,2
+O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.0,0.65,0.65,2
+COc1c2ccccc2nc2c1cco2,,1,0.1787095989973887,0.5271727539437878,0.7058823529411765,8
+Nc1ccc2c(c1)c1ccccc1cc2,,1,0.14891289484479692,0.851087105155203,1.0,19
+[O-][N+](=O)c1ccc2c(c1)cc[nH]2,,1,0.0,0.8461538461538461,0.8461538461538461,3
+C=CCCCC[C@@H]1OC1,,1,0.0,0.6,0.6,2
+O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,,0,0.8153720898297139,0.18462791017028607,1.0,24
+CC(=O)Nc1cccc(c1)C,,1,0.29034558661677307,0.5278362315650452,0.8181818181818182,8
+NCCNCCNCCN,,1,0.3932584269662921,0.6067415730337078,1.0,5
+CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6470588235294118,0.0,0.6470588235294118,2
+[O-][N+](=O)[C@@H](CC)C,,0,0.4764071120589735,0.14859288794102646,0.625,15
+Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,4
+O=CN(N=O)C,,1,0.05380434782608696,0.246195652173913,0.3,6
+O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,,1,0.0,0.631578947368421,0.631578947368421,2
+Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0885897597805066,0.8002991291083823,0.8888888888888888,28
+BrCCCCCCCC(=O)O,,0,0.5726939181630789,0.052306081836921085,0.625,39
+CN1CCC=C2C1CCc1c2nc(s1)N,,,,,0.34615384615384615,1
+S1CCSCC1,,,,,1.0,1
+c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,5
+ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.08944573514769333,0.5105542648523066,0.6,11
+OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,,1,0.07677929393712771,0.9232207060628723,1.0,27
+CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.4329718902300202,0.06702810976997979,0.5,24
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+NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2
+c1ccc2c(c1)oc1c2cccc1,,1,0.15,0.44999999999999996,0.6,4
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+COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],,0,0.5,0.0,0.5,24
+Nc1ccc(c(c1)[N+](=O)[O-])C,,1,0.0,0.75,0.75,17
+COP(=O)(O)O,,0,0.4693572496263079,0.19730941704035873,0.6666666666666666,4
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+O=c1nc[nH]c2c1cccc2,,1,0.35182804639210874,0.6481719536078913,1.0,109
+Cc1cc(nc(n1)O)C1CC1,,0,0.5,0.0,0.5,5
+O=c1n(CC2CO2)sc2c1cccc2,,1,0.0,0.5789473684210527,0.5789473684210527,2
+ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4
+ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,,1,0.11722396727167182,0.1684903184426139,0.2857142857142857,17
+CC(C(=O)N(Cc1ccccc1)C)Br,,1,0.11933031687300656,0.3806696831269934,0.5,33
+Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.09275541795665634,0.9072445820433438,1.0,28
+CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,7
+O=C(Nc1ccc(cc1)C)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,3
+N#CCCC(=O)CCc1ccc(cc1)C(=O)O,,0,0.3190066034827633,0.030993396517236715,0.35,22
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+CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1
+Nc1ccc(cc1)N.Cl.Cl,,1,0.14242652599849284,0.6075734740015072,0.75,5
+[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.19090909090909092,0.8090909090909091,1.0,7
+C/C=C/1\C[C@H]2C[C@@H]1C=C2,,,,,0.16666666666666666,0
+CCOc1snc(n1)C(Cl)(Cl)Cl,,,,,0.3333333333333333,1
+CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,,0,0.7272727272727273,0.0,0.7272727272727273,3
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+NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.4631095338992081,0.03689046610079183,0.5,11
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+[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.1761756855705411,0.5738243144294589,0.75,5
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+Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,10
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+O=Nc1[nH]cnc1c1ccccc1,,1,0.11521443764582416,0.3847855623541758,0.5,15
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+Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,,1,0.1545437098137236,0.5845867249688851,0.7391304347826086,9
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+CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,,1,0.1857142857142857,0.6142857142857143,0.8,4
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.03617213998805508,0.8804945266786116,0.9166666666666666,78
+ClCCN(C(=O)NC1CCC(CC1)C)N=O,,1,0.0,1.0,1.0,2
+COP(=S)(OC)Cl,,,,,0.125,0
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,,0,0.5833333333333333,0.41666666666666663,1.0,2
+COCCOCCOCCOC,,0,0.5714285714285714,0.42857142857142855,1.0,2
+O=Cc1cccc(c1)[N+](=O)[O-],,1,0.07588712575066071,0.7422946924311575,0.8181818181818182,10
+O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,,,,,1.0,1
+Fc1ccc2c(n1)cccc2,,1,0.1356919159067598,0.31885353863869476,0.45454545454545453,160
+Nc1cccc2c1cccc2,,1,0.11965210396661807,0.8803478960333819,1.0,22
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,,0,1.0,0.0,1.0,24
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