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.medi.csv | 100 ---------------------------------------------- 1 file changed, 100 deletions(-) delete mode 100644 test/data/EPAFHM.medi.csv (limited to 'test/data/EPAFHM.medi.csv') diff --git a/test/data/EPAFHM.medi.csv b/test/data/EPAFHM.medi.csv deleted file mode 100644 index 9f8205a..0000000 --- a/test/data/EPAFHM.medi.csv +++ /dev/null @@ -1,100 +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 -"CCCSCCCCSCCC",1.85E-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 -"CN(C)N",1.31E-01 -"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01 -"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01 -"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01 -"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04 -"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03 -"OC1=CC(C)=C(Cl)C=C1",3.84E-02 -"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02 -"O(CC)CC",3.45E+01 -"NC1=CC=CC=C1",1.13E+00 -"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02 -"CCO",3.19E+02 -"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02 -"C1(O)=CC=CC=C1C(=O)N",7.36E-01 -"O=C1NC(=O)NC=C1", -"CCCCCC=O",1.75E-01 -"O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02 -"C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02 -"CO",9.17E+02 -"OC(C)C",1.44E+02 -"CC(=O)C",1.23E+02 -"ClC(Cl)Cl",5.92E-01 -"CS(=O)C",4.35E+02 -"ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03 -"OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05 -"C1=CC(=CC=C1N)C(=O)CC",9.79E-01 -"OCCC",7.57E+01 -"CCCCO",2.33E+01 -"CCCCCO",5.36E+00 -"C1=CC=CC=C1",2.25E-01 -"CC(Cl)(Cl)Cl",3.55E-01 -"[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02 -"CC#N",4.01E+01 -"CC=O",7.67E-01 -"ClCCl",3.89E+00 -"IC(I)I",7.42E-03 -"[N+](C)(C)(C)C.[Cl-]",4.22E+00 -"CC(C)(C)O",8.65E+01 -"C(F)(F)(F)CO",1.19E+00 -"CC(=O)C(C)(C)C",8.69E-01 -"ClC(C(Cl)Cl)(Cl)Cl",3.72E-02 -"CC1(C)NC(=O)NC1=O",1.29E+02 -"CCC(O)(C)CC",6.58E+00 -"C#CC(O)(C)CC",1.24E+01 -"C1CCCC(C#C)(O)C1",2.06E+00 -"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02 -"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",1.81E-02 -"OCC(C)C",1.93E+01 -"CC(Cl)CCl",1.12E+00 -"NCC(N)C",1.36E+01 -"CC(O)CC",4.95E+01 -"CCC(=O)C",4.47E+01 -"OC(C)CN",3.36E+01 -"ClC(CCl)Cl",6.12E-01 -"ClC(=CCl)Cl",3.36E-01 -"CC(=O)OC",4.82E+00 -"ClC(C(Cl)Cl)Cl",1.21E-01 -"C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02 -"ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03 -"C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02 -"C1CC(CCC1(N)C)C(C)(N)C",3.83E-01 -"ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03 -"C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02 -"CC1=CNC2=C1C=CC=C2",6.74E-02 -"C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04 -"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3", -"CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01 -"C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03 -"CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br", -"O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04 -"C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02 -"Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04 -"OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04 -"OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02 -"OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02 -"C1(N)=CC=CC=C1C(=O)N",2.90E+00 -"C1(N)=CC=CC=C1C(=O)N",2.50E+00 -"OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00 -- cgit v1.2.3