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1 files changed, 832 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/8/test-prediction.csv b/models/mutagenicity-mp2d/crossvalidation/8/test-prediction.csv
new file mode 100644
index 0000000..a6f3733
--- /dev/null
+++ b/models/mutagenicity-mp2d/crossvalidation/8/test-prediction.csv
@@ -0,0 +1,832 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
+ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,,1,0.0,0.5555555555555556,0.5555555555555556,2
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.12538632583620687,0.5412803408304597,0.6666666666666666,377
+ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.11602209944751382,0.7839779005524862,0.9,15
+CN(CCN(c1ccccc1)Cc1ccccc1)C,,0,0.36898983324667606,0.16947170521486238,0.5384615384615384,35
+OCC(Cl)Cl,,,,,,0
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],,0,0.5593723422044088,0.32951654668448005,0.8888888888888888,22
+C[C@@H]1O[C@H]1c1ccccc1,,1,0.17646418000843375,0.3235358199915663,0.5,42
+CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,,1,0.16109838088514145,0.3389016191148585,0.5,60
+[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,,1,0.3946808770686157,0.4235009411132025,0.8181818181818182,7
+Clc1ccc2c(c1)nc([nH]2)N,,0,0.37155571689659583,0.2438288984880196,0.6153846153846154,71
+CCCCN=NC(OO)(C)C,,1,0.24940047961630696,0.47787224765642033,0.7272727272727273,3
+[O-][N+](=O)c1ccc2c(c1)snc2Cl,,1,0.0,0.7333333333333333,0.7333333333333333,3
+Oc1ccc(cc1O)C(C)(C)C,,0,0.3793285882101511,0.12067141178984889,0.5,86
+CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.7391304347826085,0.7391304347826086,2
+c1ccc2c(n1)C1OC1C1C2O1,,0,1.0,0.0,1.0,2
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,,0,0.35714285714285715,0.0,0.35714285714285715,5
+Cc1cc2ncccc2c2c1n(C)cn2,,1,0.0,0.6470588235294118,0.6470588235294118,4
+Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,,1,0.0,0.7333333333333333,0.7333333333333333,8
+CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.4608093324036362,0.06860243230224615,0.5294117647058824,23
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+O1C[C@@H]1c1ccccc1,,1,0.0,0.75,0.75,3
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+ClCCN(P1(=O)OCC(=O)CO1)CCCl,,,,,,0
+OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,,0,0.5124834382711466,0.24942132363361522,0.7619047619047619,5
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+OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,,0,0.8605089538171536,0.13949104618284638,1.0,5
+OC1CC(C)(C)N(C(C1)(C)C)O,,0,0.36875303250849095,0.07569141193595343,0.4444444444444444,7
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+O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,,1,0.10058428155645753,0.4378772569050809,0.5384615384615384,460
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+Clc1ccccn1,,1,0.2037458158905733,0.2962541841094267,0.5,33
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+COP(=O)(NC(=O)C)SC,,,,,1.0,1
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,7
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+COCCOCCO,,0,0.44117647058823534,0.3921568627450981,0.8333333333333334,4
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+NC(=NC(=N)N)NCCc1ccccc1,,0,0.761952323878013,0.23804767612198693,1.0,13
+CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,6
+Nc1sc2c(n1)c(Cl)ccc2,,0,0.2851557711701155,0.253305767291423,0.5384615384615384,16
+Fc1ccc(c2c1nccc2)F,,1,0.0,0.6666666666666666,0.6666666666666666,3
+C1CCC2(CC1)CO2,,0,0.4487247048903878,0.17627529510961212,0.625,14
+CNP(=S)(N1CC1)N1CC1,,,,,0.42857142857142855,1
+CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.7619047619047619,0.0,0.7619047619047619,4
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,,1,0.0,0.8181818181818183,0.8181818181818182,9
+O=NN(Cc1ccccc1)Cc1ccccc1,,1,0.16936733164911297,0.4972993350175537,0.6666666666666666,27
+CNC(=O)N(C(=O)NC)O,,1,0.2294370803924944,0.2705629196075056,0.5,8
+O=C(C(Br)C)NC(C)(C)C,,1,0.020274946367615433,0.3797250536323846,0.4,16
+COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,,1,0.0,0.7058823529411765,0.7058823529411765,5
+CC(CC(=O)Nc1ccc(cc1)O)O,,0,0.26941729153055693,0.2305827084694431,0.5,70
+N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,,1,0.0,1.0,1.0,3
+Nc1ccc(c(c1)Cl)Cl,,1,0.2844036697247706,0.382262996941896,0.6666666666666666,5
+CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,,0,0.1478060865857258,0.11025842954330642,0.25806451612903225,7
+O=Nc1nccn1C,,1,0.07290067967550976,0.20487709810226803,0.2777777777777778,4
+COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714286,0.9285714285714286,6
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.12109510502790795,0.6566826727498698,0.7777777777777778,25
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+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,,1,0.0,1.0,1.0,27
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