diff options
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/7/test-prediction.csv')
| -rw-r--r-- | models/mutagenicity-cdk/crossvalidation/7/test-prediction.csv | 809 |
1 files changed, 809 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/7/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/7/test-prediction.csv new file mode 100644 index 0000000..e6c1ce5 --- /dev/null +++ b/models/mutagenicity-cdk/crossvalidation/7/test-prediction.csv @@ -0,0 +1,809 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. 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+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,,0,0.9637548180940592,0.0,0.9637548180940593,5 +OC(=O)Cc1ccccc1Cl,,0,0.6586890853838671,0.07264220492778281,0.7313312903116499,10 +FC(Oc1ccc(cc1)N)(F)F,,0,0.8155002772465467,0.0,0.8155002772465467,5 +c1ccc2c(c1)c(OCC1CO1)ccc2,,1,0.0,1.0,1.0,5 +O=NN(C(=O)N)CCCC(=O)O,,0,0.4998091302111954,0.3449720615995626,0.844781191810758,12 +Cc1cccc2c1nc1c(c2)ccc2c1cccc2,,1,0.0,0.9586930204347692,0.9586930204347692,8 +ONc1cccc(c1)C,,1,0.0,0.9442055010452286,0.9442055010452286,5 +Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,,0,0.9209291418786605,0.07907085812133953,1.0,12 +Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],,1,0.39433278452272985,0.500050981508672,0.8943837660314019,9 +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,,1,0.0,1.0,1.0,25 +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,,0,0.9635717653162023,0.0,0.9635717653162023,5 +OC(=O)Cc1ccccc1[N+](=O)[O-],,1,0.4240170334766278,0.44594129503438856,0.8699583285110162,12 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