diff options
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/1/test-prediction.csv')
| -rw-r--r-- | models/mutagenicity-cdk/crossvalidation/1/test-prediction.csv | 810 |
1 files changed, 810 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/1/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/1/test-prediction.csv new file mode 100644 index 0000000..d5934e2 --- /dev/null +++ b/models/mutagenicity-cdk/crossvalidation/1/test-prediction.csv @@ -0,0 +1,810 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors +BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.9777901526769431,0.9777901526769431,7 +CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,,0,0.45828975882366374,0.4000260711646086,0.8583158299882723,173 +CCCCOC(=O)CCCCCCCCC(=O)OCCCC,,0,0.9404968815694762,0.0,0.9404968815694762,4 +c1ccc(cc1)/N=N/c1ccccc1,,1,0.3373594186855503,0.6626405813144498,1.0000000000000002,20 +CN(N=O)CC,,1,0.45404087618012473,0.456511908350005,0.9105527845301298,2 +OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,,0,0.9273803384719697,0.0,0.9273803384719697,4 +CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,,0,0.5797016859914136,0.3575650665464882,0.9372667525379017,20 +COC(=O)C(Cl)Cl,,1,0.3809269603578227,0.5116065304182598,0.8925334907760823,31 +CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,,0,0.795697236872188,0.09075715842641721,0.8864543952986051,64 +CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.3789425531447798,0.40475300629397487,0.7836955594387547,2 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