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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/3/test/predictions831
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/3/test/predictions b/models/mutagenicity-mp2d/crossvalidation/3/test/predictions
new file mode 100644
index 0000000..28ed1f1
--- /dev/null
+++ b/models/mutagenicity-mp2d/crossvalidation/3/test/predictions
@@ -0,0 +1,831 @@
+Nc1ccc(cc1)C(=O)N,,1,0.1646652655873333,0.3908902899682223,0.5555555555555556,125
+O=CN(c1cccc(c1)Cl)O,,0,0.4049460169244236,0.3450539830755763,0.75,4
+Cc1cc(nc(n1)N)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,2
+Brc1cccc(c1)[N+](=O)[O-],,1,0.15649200136793706,0.643507998632063,0.8,5
+OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.04927044753862309,0.7126343143661388,0.7619047619047619,65
+CC(NCC(c1ccc(c(c1)O)O)O)C,,0,0.6428571428571429,0.0,0.6428571428571429,3
+COC(C)(C)C,,1,0.17777777777777778,0.2507936507936508,0.42857142857142855,11
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,,1,0.14432042883784568,0.6451532553726806,0.7894736842105263,10
+ClCC(=O)c1ccc(cc1Cl)Cl,,0,0.3256872257558521,0.10288420281557642,0.42857142857142855,58
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.03890348668556109,0.870187422405348,0.9090909090909091,90
+CCS,,,,,0.16666666666666666,0
+Oc1nncc2c1cccc2,,0,0.5833333333333334,0.0,0.5833333333333334,2
+O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.17328834585686007,0.2017116541431399,0.375,81
+OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.7774160591711509,0.0559172741621824,0.8333333333333334,11
+CC([N+](=O)[O-])(C)C,,1,0.08225108225108226,0.20346320346320346,0.2857142857142857,14
+ClCc1ccc(cc1)[N+](=O)[O-],,1,0.14217801506618885,0.6760038031156295,0.8181818181818182,5
+Clc1c(Cl)cccc1Cl,,0,0.8000000000000002,0.0,0.8,2
+Clc1c(O)cccc1Cl,,0,0.50294901568084,0.16371765098582666,0.6666666666666666,118
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+O=C/C=C\c1ccccc1OC,,0,0.26825396076925806,0.23174603923074194,0.5,67
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+CCNc1nc(N)nc(n1)Cl,,0,0.8,0.0,0.8,6
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+CN(C(=O)Nc1ccc(cc1)Cl)C,,0,0.6564465408805032,0.1768867924528302,0.8333333333333334,5
+O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,1.0,1.0,9
+OC1C2OC2c2c(C1O)c1cccnc1cc2,,1,0.3578392094017094,0.6421607905982907,1.0,13
+O=CN(C(=O)N(C)C)C,,,,,0.21428571428571427,1
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+CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,,0,0.6428571428571429,0.0,0.6428571428571429,3
+OCCN(N=O)CC,,1,0.0,0.7500000000000001,0.75,3
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+ClCCNCCCNc1c2ccccc2nc2c1cccc2,,1,0.0,0.8823529411764706,0.8823529411764706,13
+Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,,1,0.0,1.0,1.0,16
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+CSCCl,,,,,0.1111111111111111,0
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+CC1CS1,,,,,1.0,1
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+CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,8
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+OCCOCCOCC,,0,0.6363636363636364,0.36363636363636365,1.0,5
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+COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714286,0.9285714285714286,7
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+ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,4
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+N#CC(=Cc1ccccc1Cl)C#N,,0,0.3725733866302694,0.12742661336973063,0.5,37
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+ONc1ccc(cc1)c1ccccc1,,1,0.17628644405681534,0.6987135559431845,0.875,6
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+c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,,1,0.09072027289995899,0.48070829852861235,0.5714285714285714,282
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+OCNC(=O)C=C,,0,0.2872975277067349,0.15714691673770959,0.4444444444444444,6
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