From 937bfbaf058aea5973927cb3bf6b51028b312ed9 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 10 May 2016 09:39:57 +0200 Subject: -log10 transformed datasets added --- test/data/EPAFHM.mini_log10.csv | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100644 test/data/EPAFHM.mini_log10.csv (limited to 'test/data/EPAFHM.mini_log10.csv') diff --git a/test/data/EPAFHM.mini_log10.csv b/test/data/EPAFHM.mini_log10.csv new file mode 100644 index 0000000..0a5cca3 --- /dev/null +++ b/test/data/EPAFHM.mini_log10.csv @@ -0,0 +1,22 @@ +STRUCTURE_SMILES,"" +C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803 +C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933 +CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1,"" +C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569 +CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374 +CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897 +C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278 +CCCSCCSCCC,1.3746875490383261 +CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1,"" +OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO,"" +CCCSCCCCSCCC,1.8386319977650252 +C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3,"" +C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3,"" +ClCCOC(=O)NC1CCCCC1,0.7695510786217261 +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157 +OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802 +NC(=O)OCC,-1.7693773260761385 +[O-]C(C1=CC=CC=C1O)=O.[Na+],-1.0969100130080565 +C1=CC=CC=C1C(=O)N,-0.7371926427047373 +CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.1505805862031006 +OCCCCCCCC\C=C/CCCCCCCC,"" -- cgit v1.2.3 From b8bb12c8a163c238d7d4387c1914e2100bb660df Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 12 May 2016 15:23:01 +0200 Subject: enm study import fixed --- test/data/EPAFHM.mini_log10.csv | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) (limited to 'test/data/EPAFHM.mini_log10.csv') diff --git a/test/data/EPAFHM.mini_log10.csv b/test/data/EPAFHM.mini_log10.csv index 0a5cca3..17f9f57 100644 --- a/test/data/EPAFHM.mini_log10.csv +++ b/test/data/EPAFHM.mini_log10.csv @@ -1,17 +1,12 @@ -STRUCTURE_SMILES,"" +STRUCTURE_SMILES,-log10(LC50_mmol) C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803 C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933 -CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1,"" C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569 CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374 CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897 C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278 CCCSCCSCCC,1.3746875490383261 -CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1,"" -OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO,"" CCCSCCCCSCCC,1.8386319977650252 -C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3,"" -C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3,"" ClCCOC(=O)NC1CCCCC1,0.7695510786217261 O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157 OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802 @@ -19,4 +14,3 @@ NC(=O)OCC,-1.7693773260761385 [O-]C(C1=CC=CC=C1O)=O.[Na+],-1.0969100130080565 C1=CC=CC=C1C(=O)N,-0.7371926427047373 CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.1505805862031006 -OCCCCCCCC\C=C/CCCCCCCC,"" -- cgit v1.2.3