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.medi_log10.csv | 100 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 100 insertions(+) create mode 100644 test/data/EPAFHM.medi_log10.csv (limited to 'test/data/EPAFHM.medi_log10.csv') diff --git a/test/data/EPAFHM.medi_log10.csv b/test/data/EPAFHM.medi_log10.csv new file mode 100644 index 0000000..51c7a65 --- /dev/null +++ b/test/data/EPAFHM.medi_log10.csv @@ -0,0 +1,100 @@ +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 +CCCSCCCCSCCC,1.7328282715969863 +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 +CN(C)N,0.8827287043442358 +CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+],0.7011469235902933 +N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O,0.42365864979420714 +O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.10902040301031106 +C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.1944991418415998 +OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,2.3526170298853804 +OC1=CC(C)=C(Cl)C=C1,1.4156687756324693 +O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,1.106793246940152 +O(CC)CC,-1.5378190950732742 +NC1=CC=CC=C1,-0.05307844348341968 +O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628 +CCO,-2.503790683057181 +C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211 +C1(O)=CC=CC=C1C(=O)N,0.13312218566250114 +O=C1NC(=O)NC=C1,"" +CCCCCC=O,0.7569619513137056 +O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274 +C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004 +CO,-2.962369335670021 +OC(C)C,-2.1583624920952498 +CC(=O)C,-2.089905111439398 +ClC(Cl)Cl,0.22767829327708025 +CS(=O)C,-2.6384892569546374 +ClC(C(Cl)(Cl)Cl)(Cl)Cl,2.221848749616356 +OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,4.287350298372789 +C1=CC(=CC=C1N)C(=O)CC,0.009217308196862182 +OCCC,-1.8790958795000727 +CCCCO,-1.3673559210260189 +CCCCCO,-0.72916478969277 +C1=CC=CC=C1,0.6478174818886375 +CC(Cl)(Cl)Cl,0.4497716469449059 +[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],1.0039263455147247 +CC#N,-1.6031443726201824 +CC=O,0.11520463605101904 +ClCCl,-0.5899496013257077 +IC(I)I,2.129596094720973 +[N+](C)(C)(C)C.[Cl-],-0.6253124509616739 +CC(C)(C)O,-1.9370161074648142 +C(F)(F)(F)CO,-0.07554696139253074 +CC(=O)C(C)(C)C,0.06098022355133353 +ClC(C(Cl)Cl)(Cl)Cl,1.4294570601181025 +CC1(C)NC(=O)NC1=O,-2.110589710299249 +CCC(O)(C)CC,-0.8182258936139555 +C#CC(O)(C)CC,-1.0934216851622351 +C1CCCC(C#C)(O)C1,-0.31386722036915343 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.5512936800949202 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.7423214251308154 +OCC(C)C,-1.2855573090077739 +CC(Cl)CCl,-0.04921802267018165 +NCC(N)C,-1.1335389083702174 +CC(O)CC,-1.6946051989335686 +CCC(=O)C,-1.6503075231319364 +OC(C)CN,-1.526339277389844 +ClC(CCl)Cl,0.21324857785443882 +ClC(=CCl)Cl,0.4736607226101559 +CC(=O)OC,-0.6830470382388496 +ClC(C(Cl)Cl)Cl,0.9172146296835499 +C1(C)(C)CCCC(C)=C1C=CC(C)=O,1.576754126063192 +ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,2.4400933749638876 +C(C1C=CC(=CC=1)O)(CC)(C)C,1.8013429130455774 +C1CC(CCC1(N)C)C(C)(N)C,0.41680122603137726 +ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326 +C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183 +CC1=CNC2=C1C=CC=C2,1.1713401034646802 +C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962 +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,"" +CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383 +C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681 +CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,"" +O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376 +C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863 +Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726 +OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,3.040005161671584 +OC1=C(C=C(C=C1Cl)Cl)Cl,1.6055483191737838 +OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,1.3555614105321614 +C1(N)=CC=CC=C1C(=O)N,-0.4623979978989561 +C1(N)=CC=CC=C1C(=O)N,-0.3979400086720376 +OC1=C([N+]([O-])=O)C=CC=C1,-0.06069784035361165 -- 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.medi_log10.csv | 10 +--------- 1 file changed, 1 insertion(+), 9 deletions(-) (limited to 'test/data/EPAFHM.medi_log10.csv') diff --git a/test/data/EPAFHM.medi_log10.csv b/test/data/EPAFHM.medi_log10.csv index 51c7a65..f67173b 100644 --- a/test/data/EPAFHM.medi_log10.csv +++ b/test/data/EPAFHM.medi_log10.csv @@ -1,18 +1,13 @@ -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 CCCSCCCCSCCC,1.7328282715969863 -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 @@ -34,7 +29,6 @@ O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628 CCO,-2.503790683057181 C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211 C1(O)=CC=CC=C1C(=O)N,0.13312218566250114 -O=C1NC(=O)NC=C1,"" CCCCCC=O,0.7569619513137056 O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274 C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004 @@ -85,10 +79,8 @@ ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326 C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183 CC1=CNC2=C1C=CC=C2,1.1713401034646802 C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962 -O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,"" CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383 C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681 -CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,"" O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376 C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863 Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726 -- cgit v1.2.3