diff options
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv')
| -rw-r--r-- | models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv | 809 |
1 files changed, 809 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv new file mode 100644 index 0000000..8636712 --- /dev/null +++ b/models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv @@ -0,0 +1,809 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors +C1CCC2(CO1)CO2,,1,0.3276342002191971,0.6723657997808028,0.9999999999999999,3 +Oc1cccc(c1)O,,0,0.6724837809898826,0.23082295259655217,0.9033067335864348,25 +CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,,1,0.0,0.8652643119403481,0.8652643119403481,2 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,,,,0.9373785870908449,1 +[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,,1,0.08044284617574475,0.8130960971240605,0.8935389432998052,10 +Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,,,,,0.7229027097622881,1 +c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,,1,0.0,1.0,1.0,17 +COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,,1,0.3501666190735729,0.6498333809264274,1.0000000000000002,3 +OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,,,,,0.9999999999999999,1 +NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,0,0.9123846600566256,0.0,0.9123846600566256,2 +Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9216988043356438,0.9216988043356438,3 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+CCCCOCC=O,,1,0.4583241240174345,0.46552011647008706,0.9238442404875217,2 |