diff options
Diffstat (limited to 'data/training_log10-cv-0.csv')
| -rw-r--r-- | data/training_log10-cv-0.csv | 150 |
1 files changed, 99 insertions, 51 deletions
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv index c78df72..23cf90a 100644 --- a/data/training_log10-cv-0.csv +++ b/data/training_log10-cv-0.csv @@ -1,52 +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 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-1.488379990455892,2.2671989541029065 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.40170482112025646,0.5244304978725236,-0.20331378220709578,1.0067234244476087 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4505879438444319,0.3286512527182731,-0.9297971779981761,1.83097306568704 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.017118181671745725,1.017822653704373 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133072,1.0440453166077193,0.030671832566891544,1.103981721459723 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+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.871759894155651,2.7553159367231137,2.26551389974309,3.4780058885682115 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.246064258981671,2.30671720992754,2.003154758799517,4.488973759163825 +CCSCSP(=S)(OCC)OCC,3.3175935043721014,3.211485180279816,2.137535349661088,4.497651659083115 |