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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/9/test-prediction.csv831
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/9/test-prediction.csv b/models/mutagenicity-mp2d/crossvalidation/9/test-prediction.csv
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index 0000000..849c635
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+++ b/models/mutagenicity-mp2d/crossvalidation/9/test-prediction.csv
@@ -0,0 +1,831 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
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+OC(=O)C(=O)O,,0,0.25,0.0,0.25,2
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+CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],,,,,0.21428571428571427,1
+CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
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+[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,,1,0.0,0.65,0.65,2
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+CCOC(=O)[C@@H](C(=O)C)Cl,,0,0.7998892499847423,0.20011075001525774,1.0,27
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+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,,1,0.0,0.875,0.875,6
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+CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,,0,0.34315742040562314,0.020478943230740555,0.36363636363636365,50
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+Nc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.0589388336971533,0.8160611663028468,0.875,13
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+OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,,0,0.42888274808474314,0.28540296620097116,0.7142857142857143,12
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+c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.17484238967277094,0.5524303375999563,0.7272727272727273,9
+c1cc(cc(c1)c1ccccc1)c1ccccc1,,1,0.20361269756939832,0.7963873024306015,1.0,25
+COc1ccc(c(c1)OC)N,,1,0.0,0.9,0.9,7
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+C=CCOC(=O)C=C,,0,0.31679732143169204,0.08320267856830804,0.4,31
+N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.0737992819351317,0.8595340513982018,0.9333333333333333,20
+O=C1NS(=O)(=O)Cc2c1cccc2,,0,0.2998914104912246,0.03344192284210872,0.3333333333333333,12
+Cc1ccc2c(c1)cccc2,,1,0.16808034904239588,0.706919650957604,0.875,29
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,,1,0.0664004203888597,0.9335995796111403,1.0,71
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+CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,4
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+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3
+BrCCOC(=O)C(=O)OCCBr,,1,0.0,0.2727272727272727,0.2727272727272727,6
+FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,,1,0.0,0.6923076923076923,0.6923076923076923,8
+O=C1NCNC(=O)N1,,,,,,0
+COc1cc(N)cc(c1N)OC,,1,0.0,0.6666666666666666,0.6666666666666666,2
+N#C/C=C\C#N,,0,0.7627118644067796,0.23728813559322035,1.0,3
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+OC(C(Cl)(Cl)Cl)O,,,,,,0
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],,0,0.2732393642063067,0.1478132673726406,0.42105263157894735,28
+[O-][N+](=O)c1ccccc1C(=O)N,,1,0.0,0.6428571428571429,0.6428571428571429,2
+O=C(c1ccccc1NS(=O)(=O)O)N(C)C,,0,0.2962962962962963,0.0,0.2962962962962963,5
+CC1=CC(C)(C)Nc2c1cccc2,,0,0.44529813752530506,0.08411362718057727,0.5294117647058824,5
+SCC(C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
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+CCC/C=C(/C=O)\CC,,0,0.5414773085905447,0.45852269140945523,1.0,9
+[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.05063340776877039,0.8584575013221387,0.9090909090909091,19
+Cn1cnc2c1c(=O)[nH]c(=O)n2C,,0,0.33233215547703177,0.26766784452296816,0.6,3
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+[O-][N+](=O)OOC(=O)C,,,,,,0
+Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,,1,0.05805515239477503,0.7752781809385584,0.8333333333333334,13
+c1cnc2c(c1)CCC1C2O1,,0,0.38607390835525185,0.11392609164474811,0.5,8
+OC(=O)c1n[nH]c(n1)S(=O)(=O)N,,,,,0.38461538461538464,1
+CN1CCC=C2C1CCc1c2nc(s1)N,,,,,0.34615384615384615,1
+[O-][N+](=O)c1cc2c(N)snc2cc1,,1,0.0885535376103446,0.4739464623896554,0.5625,431
+Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,,0,0.7368421052631579,0.0,0.7368421052631579,4
+[O-][N+](=O)c1ccc(c(c1)Cl)Cl,,1,0.1594881816940803,0.567784545578647,0.7272727272727273,10
+OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,0,0.5704099821746881,0.1568627450980392,0.7272727272727273,4
+CCCCC(=C)C=O,,0,0.501842572107883,0.1648240945587837,0.6666666666666666,44
+[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.011419260479858067,0.988580739520142,1.0,88
+CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,,0,0.30143338114951373,0.14301106329493068,0.4444444444444444,11
+CCc1cccc(c1N)C,,1,0.36082474226804123,0.41695303550973656,0.7777777777777778,4
+CC(S(=O)(=O)Cl)C,,,,,,0
+Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.11450291817441893,0.7985405600864506,0.9130434782608695,14
+CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.58095522229736,0.2857114443693066,0.8666666666666667,6
+CCCCN,,0,0.6818181818181818,0.15151515151515152,0.8333333333333334,4
+O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,,0,0.7307692307692307,0.0,0.7307692307692307,2
+ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,,1,0.0,0.5238095238095238,0.5238095238095238,7
+CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,,1,0.23076923076923078,0.5192307692307693,0.75,2
+Nc1cccc(c1C)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,4
+Fc1cccc(n1)F,,1,0.22222222222222224,0.2777777777777778,0.5,2
+O=Cc1ccc(cc1)Cl,,0,0.7777777777777778,0.0,0.7777777777777778,3
+NNc1nncc2c1cncc2,,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,,1,0.15203467165235032,0.8479653283476495,1.0,30
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,,0,0.9523809523809524,0.0,0.9523809523809523,3
+BrCC(c1ccccc1)Br,,0,0.6538461538461539,0.34615384615384615,1.0,7
+O=NN1CCSCC1,,1,0.01747361524127346,0.426970829203171,0.4444444444444444,49
+CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,1.0,0.0,1.0,2
+CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,,0,0.7586698637072989,0.24133013629270114,1.0,11
+NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.0737992819351317,0.8595340513982018,0.9333333333333333,20
+COC1=C(OC)C(=O)C(=CC1=O)C,,0,0.37433830398228557,0.05423312458914299,0.42857142857142855,8
+NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,,0,0.24489795918367344,0.0,0.24489795918367346,4
+Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.6791524836900766,0.32084751630992336,1.0,14
+[O-][N+](=O)c1ccc2c(c1)CC=C2,,1,0.07421494656754533,0.35435648200388326,0.42857142857142855,442
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