1 files changed, 100 insertions, 0 deletions
diff --git a/test/data/EPAFHM.medi.csv b/test/data/EPAFHM.medi.csv
new file mode 100644
index 0000000..9f8205a
--- /dev/null
+++ b/test/data/EPAFHM.medi.csv
@@ -0,0 +1,100 @@
+"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