From 0882c2cd0de934d7377fc9d08c306be98612c88a Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 16 Nov 2018 18:42:42 +0100 Subject: real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds --- test/data/EPAFHM.mini.csv | 22 ---------------------- 1 file changed, 22 deletions(-) delete mode 100644 test/data/EPAFHM.mini.csv (limited to 'test/data/EPAFHM.mini.csv') diff --git a/test/data/EPAFHM.mini.csv b/test/data/EPAFHM.mini.csv deleted file mode 100644 index a0de32f..0000000 --- a/test/data/EPAFHM.mini.csv +++ /dev/null @@ -1,22 +0,0 @@ -"STRUCTURE_SMILES","LC50_mmol" -"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02 -"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01 -"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1", -"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03 -"CC1=C(NC=O)C=CC=C1Cl",2.75E-01 -"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03 -"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02 -"CCCSCCSCCC",4.22E-02 -"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",1.45E-02 -"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",1.70E-01 -"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00 -"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02 -"NC(=O)OCC",5.88E+01 -"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01 -"C1=CC=CC=C1C(=O)N",5.46E+00 -"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01 -"OCCCCCCCC\C=C/CCCCCCCC", -- cgit v1.2.3