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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/6/test-prediction.csv832
1 files changed, 832 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/6/test-prediction.csv b/models/mutagenicity-mp2d/crossvalidation/6/test-prediction.csv
new file mode 100644
index 0000000..58a2d31
--- /dev/null
+++ b/models/mutagenicity-mp2d/crossvalidation/6/test-prediction.csv
@@ -0,0 +1,832 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
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+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,,,,,0.4782608695652174,1
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+C[Si](O)(C)C,,,,,,0
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+CCCCN(CC(=O)CC)N=O,,1,0.023425102236118617,0.6194320406210242,0.6428571428571429,43
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+[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.75,0.75,7
+C=CCCC(C=O)CC,,0,0.42361818350152763,0.07638181649847237,0.5,18
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+C1CCCCNC1,,0,0.75,0.0,0.75,3
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+CCn1c(N)nc2c1ccc1c2cccn1,,1,0.0,0.7058823529411765,0.7058823529411765,4
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+CC(N=C=NC(C)C)C,,,,,0.2857142857142857,1
+CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,0.34615384615384615,1
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+CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,,0,0.43697777673548527,0.02968888993118137,0.4666666666666667,69
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.1172053701375658,0.46343979115275674,0.5806451612903226,19
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+O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,,0,0.2830944103403886,0.016905589659611357,0.3,15
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+Nc1cccc2c1nccc2,,1,0.17848701896106767,0.39294155246750373,0.5714285714285714,239
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+CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.1706131123211111,0.8293868876788889,1.0,119
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+OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,,1,0.09412652566964701,0.6989769226062151,0.7931034482758621,9
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