diff options
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/0/test-prediction.csv')
| -rw-r--r-- | models/mutagenicity-cdk/crossvalidation/0/test-prediction.csv | 810 |
1 files changed, 810 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/0/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/0/test-prediction.csv new file mode 100644 index 0000000..e125809 --- /dev/null +++ b/models/mutagenicity-cdk/crossvalidation/0/test-prediction.csv @@ -0,0 +1,810 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. 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+CCCC[C@H](CO)CC,,0,0.9465527677283808,0.0,0.9465527677283808,3 +COc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.9609741158774023,0.9609741158774023,2 +ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,,1,0.27156215587303945,0.7284378441269607,1.0000000000000002,3 +Oc1c2ccccc2cc2c1ccc(c2O)O,,1,0.0,0.7744126174186992,0.7744126174186992,6 +Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.0,0.8064065713415012,0.8064065713415012,5 +N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0000000000000002,1.0000000000000002,3 +CC(C(=O)N(Cc1ccccc1)C)Br,,0,0.4333237249017853,0.4109823140849376,0.8443060389867229,4 +CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,,0,0.9529752029995369,0.0,0.9529752029995369,3 +COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,,0,0.4794993854659096,0.27759274555180097,0.7570921310177104,11 +O=Nc1n(C)cnc1c1ccccc1,,1,0.21362105951721422,0.6910823268658256,0.9047033863830398,4 +C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,,0,0.49679874448217215,0.3978490860246901,0.8946478305068623,4 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+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,,1,0.21210482815986229,0.7111321368175594,0.9232369649774218,107 +Nc1c2ccccc2nc2c1cccc2.Cl.O,,1,0.1978168142445675,0.8021831857554327,1.0000000000000002,5 +[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8055006963677436,0.153905037847247,0.9594057342149905,11 |