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authorChristoph Helma <helma@in-silico.ch>2021-03-18 16:48:36 +0100
committerChristoph Helma <helma@in-silico.ch>2021-03-18 16:48:36 +0100
commit83591831c6e36c36d87159acba6afdfedab95522 (patch)
treeaeab99f16956468d432b24ecabf447fb06ab8e66 /models/mutagenicity-mp2d/crossvalidation/1/test/predictions
parent1dcd741a5bff8dc41abf0840f59031eb557ff230 (diff)
fingerprint predictions addedsingle-input-file
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/1/test/predictions')
-rw-r--r--models/mutagenicity-mp2d/crossvalidation/1/test/predictions831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/1/test/predictions b/models/mutagenicity-mp2d/crossvalidation/1/test/predictions
deleted file mode 100644
index 4915876..0000000
--- a/models/mutagenicity-mp2d/crossvalidation/1/test/predictions
+++ /dev/null
@@ -1,831 +0,0 @@
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-[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,37
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-[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],,0,0.43579680094786727,0.25170319905213273,0.6875,6
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-O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,,,,,1.0,1
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-[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],,1,0.02566323588224711,0.8910034307844195,0.9166666666666666,74
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-[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],,1,0.03596953584820902,0.839030464151791,0.875,48
-CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
-[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],,0,1.0,0.0,1.0,3
-c1cccnc1,,1,0.3446564397582489,0.4053435602417511,0.75,85
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-CCCCO,,0,0.8333333333333334,0.0,0.8333333333333334,6
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-Cl[C@@H]1CO1,,,,,0.1111111111111111,0
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-[O-]C(=O)Cc1cccc2c1cccc2.[Na+],,1,0.18307202988683072,0.7169279701131693,0.9,374
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-[O-][n+]1ccc(cc1)[N+](=O)[O-],,1,0.07220144549143766,0.3722429989530068,0.4444444444444444,327
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-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.0346243309290463,0.9653756690709537,1.0,95
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-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.08323346257784045,0.8056554263110484,0.8888888888888888,22
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-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.1546404130147677,0.6453595869852323,0.8,10
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-[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,,1,0.1543133428635262,0.30722511867493535,0.46153846153846156,45
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-CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,,0,0.6321986416006438,0.36780135839935624,1.0,13
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-[O-][N+](=O)c1ccccc1C(F)(F)F,,0,0.44506399695856036,0.170320618426055,0.6153846153846154,7
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-CCCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,5
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-COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3
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-[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],,1,0.10467052573150425,0.19532947426849576,0.3,5
-N#CCC[C@](C#N)(CBr)Br,,0,0.21133004926108376,0.08866995073891626,0.3,3
-COc1c2cc(OC)ccc2nc2c1cco2,,1,0.0838631310694213,0.6808427512835198,0.7647058823529411,9
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-[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,11
-c1ccc2c(c1)cc(cc2)OCC1CO1,,1,0.0,1.0,1.0,10
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-Clc1cccc(n1)Cl,,0,0.3154897494305239,0.18451025056947606,0.5,8
-[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,,1,0.0,0.8,0.8,5
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-O=C1CSC(=S)N1,,,,,0.13333333333333333,0
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-[O-][N+](=O)c1cccc(c1N)C,,1,0.2358785358099427,0.5141214641900572,0.75,13
-ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,2
-c1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.30825549103761674,0.6917445089623834,1.0,10
-CC(C[C@H](O)C)C,,0,0.220662100456621,0.079337899543379,0.3,17
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-[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.016117730278196896,0.8929731788127122,0.9090909090909091,65
-Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.8333333333333335,0.0,0.8333333333333334,2
-COc1ccc(cc1)C=C,,1,0.27296621992470493,0.3103671134086285,0.5833333333333334,108
-ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,10
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-Clc1ccc(cc1)SCc1ccc(cc1)Cl,,0,0.3302465181698584,0.12429893637559614,0.45454545454545453,61
-Cc1ccccc1OC[C@H]1CO1,,1,0.0,0.6428571428571429,0.6428571428571429,7
-CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.10176008543480372,0.42765167927107867,0.5294117647058824,378
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-c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,,1,0.0,1.0,1.0,27
-O=C1CCC(=O)N1c1ccc(cc1)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3
-Clc1ccc(c(c1)N)C,,1,0.2916666666666667,0.34469696969696967,0.6363636363636364,2
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-BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.7272727272727273,0.7272727272727273,4
-C[C@H](CN1C[C@@H](OC1=O)C)O,,,,,1.0,1
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-CC(=C)[C@@H]1CC=C(C(=O)C1)C,,0,0.4,0.0,0.4,8
-ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4
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-[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.19090909090909092,0.8090909090909091,1.0,7
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-CCN([N+](=NO)[O-])CC,,,,,0.09090909090909091,0
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-O=C1C=CC(=O)C=C1,,0,0.31856378915202443,0.11000763941940413,0.42857142857142855,9
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-O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,,0,0.6492609330752883,0.1199698361554809,0.7692307692307693,5
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-c1ccc(nc1)c1ccccn1,,1,0.0,0.8571428571428571,0.8571428571428571,4
-CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,,1,0.0,0.3076923076923077,0.3076923076923077,7
-BrCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,16
-O=NN(COC(=O)C)C,,1,0.08901082084852517,0.41098917915147487,0.5,23
-C=CCCCC[C@@H]1OC1,,1,0.0,0.6,0.6,3
-CCCCCCCCCCCC(=O)C,,0,0.508486614974634,0.04706894058092158,0.5555555555555556,120
-CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.0,0.7058823529411765,0.7058823529411765,2
-C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,3
-OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,,0,0.22321475820258316,0.11011857513075014,0.3333333333333333,18
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-CN(CCN(c1ccccc1)Cc1ccccc1)C,,0,0.39230871062811584,0.14615282783342265,0.5384615384615384,40
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-NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5238095238095238,0.0,0.5238095238095238,5
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-O=C1C=C(O)c2c(C1=O)cccc2,1,1,0.0,1.0,1.0,3
-ONC(=O)CNC(=O)c1ccccc1,,0,0.2101156098464361,0.17449977476894857,0.38461538461538464,17
-OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.8,0.0,0.8,3
-C=Cc1ccccc1C=C,,0,0.31697968547553107,0.08302031452446897,0.4,30
-CNN=NC,,,,,1.0,1
-OCC[C@H](CCC=C(C)C)C,,0,1.0,0.0,1.0,8
-C1CCC=CC1,,0,0.28832582180646543,0.0450075115268679,0.3333333333333333,22
-c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,,1,0.0,0.6363636363636364,0.6363636363636364,5
-Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,,1,0.16991787355590454,0.3300821264440954,0.5,74
-[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.1018778137939236,0.5231221862060764,0.625,381
-O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,,,,,0.36363636363636365,1
-ClC(=O)OCC1c2ccccc2-c2c1cccc2,,1,0.08126102086265537,0.3033543637527293,0.38461538461538464,143
-[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0648565661958189,0.5822022573335928,0.6470588235294118,313
-O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],,0,0.9473684210526315,0.0,0.9473684210526315,3
-CCOCC,,0,0.375,0.375,0.75,2
-N#Cc1ccc2c(c1)n(C)c(n2)N,,1,0.1356116071351423,0.43581696429342903,0.5714285714285714,58
-O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.012936615202888841,0.3052452029789293,0.3181818181818182,23
-NC[C@H](N)C,,0,0.2727272727272727,0.10227272727272727,0.375,11
-O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,,1,0.0,0.75,0.75,16
-OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.04525790494596612,0.3665068009363868,0.4117647058823529,8
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-O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,,0,0.4,0.0,0.4,3
-CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,,0,1.0,0.0,1.0,8
-Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,,,,,1.0,1
-Br/C(=C\c1ccccc1)/[N+](=O)[O-],,1,0.1416653587960719,0.2750013078705948,0.4166666666666667,15
-Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,,0,0.5135851343111687,0.4864148656888313,1.0,20
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-CN1CCNCC1,,0,0.4344683445092745,0.1655316554907254,0.6,14
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-C=COCC(F)(F)F,,,,,0.25,1
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-OC(=O)c1cc(O)c2c(n1)cccc2,,1,0.23109656471008996,0.43557010195657664,0.6666666666666666,106
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-[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.021331731431115792,0.8786682685688842,0.9,43
-CN.Cl,,,,,0.6666666666666666,1
-O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,,,,,0.15384615384615385,0
-C1OCCO1,,0,0.29803921568627456,0.1019607843137255,0.4,9
-OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,,,,,0.7894736842105263,1
-O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,4
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-[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],,1,0.03553113931370625,0.7644688606862936,0.8,74
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-[O-][N+](=O)c1c(C)cccc1C(=O)O,,1,0.14217493804025869,0.4578250619597412,0.6,4
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-C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,,0,0.72,0.0,0.72,3
-[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.0,0.9444444444444445,0.9444444444444444,4
-N#Cc1ccc2c(c1)nc(n2C)N,,1,0.1356116071351423,0.43581696429342903,0.5714285714285714,58
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-O=C1CCCCCN1,,0,0.6666666666666666,0.0,0.6666666666666666,2
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-OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,,0,0.5504061156235069,0.3726708074534162,0.9230769230769231,2
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-Cc1cc2c(nc1N)[nH]c1c2cccc1,,1,0.09738889701892416,0.5276111029810758,0.625,116
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-c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,,1,0.0,1.0,1.0,27
-CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.625,0.0,0.625,2
-OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,,0,0.2144952780964078,0.1055047219035922,0.32,20
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,0,0.42857142857142855,0.0,0.42857142857142855,3
-O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.0810814824348205,0.603129043880969,0.6842105263157895,18
-[O-][N+](=O)[CH-]C,,0,0.3333333333333333,0.0,0.3333333333333333,3
-C=CC(=O)OCC(COC(=O)C=C)(C)C,,0,0.6027777777777777,0.175,0.7777777777777778,4
-ONc1ccc(cc1)c1ccccc1,,1,0.17628644405681534,0.6987135559431845,0.875,6
-C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,,1,0.15534557353309833,0.8446544264669017,1.0,265
-NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,,1,0.4,0.6000000000000001,1.0,2
-c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.1868598551086685,0.6131401448913315,0.8,4
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-[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,9
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-OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,10