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1 files changed, 809 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/6/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/6/test-prediction.csv
new file mode 100644
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+++ b/models/mutagenicity-cdk/crossvalidation/6/test-prediction.csv
@@ -0,0 +1,809 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
+C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,,0,0.8878437889021665,0.0,0.8878437889021665,6
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,,1,0.0,0.9999999999999999,0.9999999999999999,2
+Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,,1,0.17201680298244434,0.7444490521226425,0.9164658551050868,10
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,,0,0.7977275084550134,0.0,0.7977275084550134,10
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.36262068844324086,0.5007199714044306,0.8633406598476715,94
+C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9224873676372356,0.9224873676372356,4
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,,0,0.9692781770327019,0.0,0.9692781770327019,17
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.963281339538103,0.9632813395381029,10
+COc1ccc(cc1)/C(=C\C(=O)O)/Br,,,,,0.9999999999999999,1
+CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,,0,0.8052703447386433,0.19472965526135666,1.0,10
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+OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,,,,0.7537830051614655,1
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+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,,0,0.7110218152103706,0.1979891417235583,0.9090109569339289,36
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+C=CCOC(=O)C=C,,0,0.5562987630493372,0.3156202296485613,0.8719189926978985,52
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+BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.18708021960656407,0.7990217004312941,0.9861019200378582,5
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+OC(=O)C(Cn1cncc1)N,,0,0.9171620253360778,0.0,0.9171620253360778,2
+BrCC1=C(Br)C(=O)OC1O,,1,0.0,0.9122395931245799,0.9122395931245799,18
+OC[C@@H](CCl)O,,1,0.0,0.9439047185002521,0.9439047185002521,2
+O=C(n1cncc1)n1cncc1,,,,,,0
+CCCN(c1snc2c1cccc2)C(=O)CCCl,,0,0.6293889922812412,0.3250233731856416,0.9544123654668829,3
+CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,,,,,0.8545182263820382,1
+COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.9438985396290342,0.9438985396290342,8
+O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9008274000561646,0.9008274000561646,10
+[O-][N+](=O)c1cccc2c1n[nH]c2,,1,0.38449583556106176,0.5618839587961187,0.9463797943571806,34
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+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.14967504124497105,0.8279275422099697,0.9776025834549408,13
+CC(c1ccccc1)Br,,0,1.0,0.0,1.0,2
+COCCOC(=O)C,,0,0.5681272041916755,0.31422766838282723,0.8823548725745028,61
+OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
+CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,,1,0.36253576767499973,0.36842830805707777,0.7309640757320774,4
+CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,,0,0.6247618100113154,0.234537314146214,0.8592991241575293,4
+Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,,0,0.9169993272451605,0.0,0.9169993272451605,2
+Clc1ccc(c(c1)N)N,,1,0.30965347118730197,0.6241164824831078,0.9337699536704097,3
+O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
+Nc1ccc2c(c1)c1ccccc1n2C,,1,0.020087455105182755,0.8737835220972711,0.8938709772024538,42
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,,,,,,0
+ONc1ccc(c(c1)Cl)Cl,,0,0.938359827537792,0.0,0.9383598275377921,6
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,,1,0.17176211904383387,0.8212098152142946,0.9929719342581285,23
+C1C/C=C/CCC2C(CC/C=C\1)O2,,0,1.0000000000000002,0.0,1.0000000000000002,5
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+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,,1,0.0,0.8573328320726108,0.8573328320726108,9
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