From 70c14c81c0fdc1a89e85a23ee40323bf0ee32077 Mon Sep 17 00:00:00 2001 From: davor Date: Fri, 20 Sep 2013 15:27:12 +0200 Subject: Added training datasets. --- .../CPDBAS_v5d_20Nov2008_mouse_TD50.csv | 436 ++++++ .../CPDBAS_v5d_20Nov2008_mouse_TD50.xls | Bin 0 -> 168960 bytes .../CPDBAS_v5d_20Nov2008_rat_TD50.csv | 568 ++++++++ .../CPDBAS_v5d_20Nov2008_rat_TD50.xls | Bin 0 -> 225792 bytes .../DSSTox Carcinogenic Potency DBS Hamster.csv | 88 ++ .../DSSTox Carcinogenic Potency DBS Mouse.csv | 980 +++++++++++++ ...STox Carcinogenic Potency DBS MultiCellCall.csv | 1120 +++++++++++++++ ...nic Potency DBS MultiCellCall_no_duplicates.csv | 1113 +++++++++++++++ ...SSTox Carcinogenic Potency DBS Mutagenicity.csv | 850 +++++++++++ ...enic Potency DBS Mutagenicity_no_duplicates.csv | 834 +++++++++++ .../DSSTox Carcinogenic Potency DBS Rat.csv | 1198 ++++++++++++++++ ...Tox Carcinogenic Potency DBS SingleCellCall.csv | 1505 ++++++++++++++++++++ test/data/LOAEL_log_mg_corrected_smiles.csv | 568 ++++++++ test/data/LOAEL_log_mmol_corrected_smiles.csv | 568 ++++++++ 14 files changed, 9828 insertions(+) create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.xls create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.xls create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Hamster.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mouse.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall_no_duplicates.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity_no_duplicates.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Rat.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS SingleCellCall.csv create mode 100644 test/data/LOAEL_log_mg_corrected_smiles.csv create mode 100644 test/data/LOAEL_log_mmol_corrected_smiles.csv diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv new file mode 100644 index 0000000..a726ad8 --- /dev/null +++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv @@ -0,0 +1,436 @@ +STRUCTURE_SMILES,TD50_Mouse_mmol +ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485 +ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366 +CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077 +OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146 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index 0000000..237830e --- /dev/null +++ b/test/data/LOAEL_log_mmol_corrected_smiles.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_log_mmol_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+]',2.12309380508316 +'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832 +'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237 +'c(cccc1)(c1)C(C)C',2.41523206875268 +'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607 +'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084 +'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651 +'Oc(c(ccc1)C)c1C',4.30879341594785 +'Oc(ccc(c1C)C)c1',3.94081663065326 +'O=C(OCC)C=C',2.60605102798022 +'c(cccc1)(c1)CC',2.41532120099855 +'OCCO',2.39492662325430 +'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818 +'O=C',2.56368333860036 +'O=C(O)C=CC(=O)O',2.03090237239810 +'OCC(O)CO',1.12645271808123 +'O=C(OC)c(ccc(O)c1)c1',2.00617304782278 +'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907 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