diff options
Diffstat (limited to 'data/training-cv-2.csv')
| -rw-r--r-- | data/training-cv-2.csv | 636 |
1 files changed, 636 insertions, 0 deletions
diff --git a/data/training-cv-2.csv b/data/training-cv-2.csv new file mode 100644 index 0000000..7cbbd67 --- /dev/null +++ b/data/training-cv-2.csv @@ -0,0 +1,636 @@ +SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0018377000000000018,0.25 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0014286257712741353,1 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.010768275686535727,1 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.0703800730823712,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.009584462064549125,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.0023959628464292207,1 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0008133919013026461,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.00042831779869634647,1 +CCSCCSP(=S)(OCC)OCC,0.00036443,0.001896468610059568,1 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