diff options
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/predictions.csv')
| -rw-r--r-- | models/mutagenicity-cdk/crossvalidation/predictions.csv | 8083 |
1 files changed, 8083 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/predictions.csv b/models/mutagenicity-cdk/crossvalidation/predictions.csv new file mode 100644 index 0000000..6c9ff46 --- /dev/null +++ b/models/mutagenicity-cdk/crossvalidation/predictions.csv @@ -0,0 +1,8083 @@ +OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,TN,0.9064059649831598 +N#N=NCC(C(C(C(C(=O)O)O)O)O)O,TP,0.9273939826391971 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.8788437437461564 +Oc1ccc2c(c1N=Nc1ccccc1)cccc2,TP,0.9999999999999998 +CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,TP,0.8009735769111797 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,TP,0.8537574477967952 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,FN,0.9423831677719993 +Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,TN,0.8056069452303444 +[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,TP,0.9509946936950804 +COc1c2OCOc2cc2c1nc1occc1c2OC,TP,0.8900033499081708 +O=C(c1cnccc1C(F)(F)F)NCC(=O)N,TN,0.9569149506936094 +[O-][N+](=Nc1ccccc1)c1ccccc1,TP,0.9999999999999999 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