From 23ecfc6fa5ae4913e5cd17b7d58432d1f88d780c Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 10 Aug 2015 09:48:57 +0200 Subject: transfer to new git project started --- test/data/LOAEL_log_mg_corrected_smiles.csv | 568 ++++++++++++++++++++++++++++ 1 file changed, 568 insertions(+) create mode 100644 test/data/LOAEL_log_mg_corrected_smiles.csv (limited to 'test/data/LOAEL_log_mg_corrected_smiles.csv') diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv new file mode 100644 index 0000000..e7dde1f --- /dev/null +++ b/test/data/LOAEL_log_mg_corrected_smiles.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_log_mg_kg_bw_day +'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',3.57275546515422 +'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 +'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 +'c(cccc1)(c1)C(C)C',2.66464197555613 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