diff options
Diffstat (limited to 'data/training_log10-cv-2.csv')
| -rw-r--r-- | data/training_log10-cv-2.csv | 157 |
1 files changed, 99 insertions, 58 deletions
diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv index 7c3e56a..9f4f83b 100644 --- a/data/training_log10-cv-2.csv +++ b/data/training_log10-cv-2.csv @@ -1,59 +1,100 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294998,0.341083103899443 -CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.5591028972725183,2.5409070238669744 -Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,0.006897993720497625,0.33706466889858877 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.38940948182350754,1.3000842641666306,-1.482681831697949,2.261500795344964 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.4462310210198641,1.8417279953479162,-1.748497182577673,2.640959224617401 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.45415167208588125,0.3286512527182731,-0.8341071327426074,1.7424104769143698 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