Added training datasets.

14 files changed, 9828 insertions, 0 deletions

diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
new file mode 100644
index 0000000..a726ad8
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
@@ -0,0 +1,436 @@
+STRUCTURE_SMILES,TD50_Mouse_mmol
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diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.xls b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.xls
new file mode 100644
index 0000000..53f5ffd
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.xls
diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
new file mode 100644
index 0000000..7c8e38b
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
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diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.xls b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.xls
new file mode 100644
index 0000000..6cb28e6
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.xls
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Hamster.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Hamster.csv
new file mode 100644
index 0000000..7578542
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Hamster.csv
@@ -0,0 +1,88 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Hamster
+O=C(N(CC(C)=O)N=O)NCCCl,active
+CN(C)N,active
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+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],inactive
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mouse.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mouse.csv
new file mode 100644
index 0000000..73f07d0
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mouse.csv
@@ -0,0 +1,980 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mouse
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+C(=C/C=O)\[O-].[Na+],active
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall.csv
new file mode 100644
index 0000000..8f8bbf4
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall.csv
@@ -0,0 +1,1120 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
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+CC([N+](=O)[O-])C,inactive
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+C=CCCl,inactive
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+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+],inactive
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+O=C(N(CCCC)CC)SCCC,inactive
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+O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O,inactive
+Cl[Mg]Cl.O.O.O.O.O.O,inactive
+C1(=CC=C(N)C=C1)OC.[H]Cl,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NC(C)C,inactive
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,inactive
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],inactive
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+CC1=CC=CC2=CC=CN=C12,inactive
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+OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl,inactive
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+OC1=CC=C(C=C1)C2=CC=CC=C2,inactive
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+ClC1=NC(=NC(=N1)NCC)NCC,inactive
+C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl,inactive
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+ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl,inactive
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+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],inactive
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+[Cl-].[Ba+2].[Cl-].O.O,inactive
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+CC1=CC2=CC=CN=C2C=C1,inactive
+NC(=O)NCCCC,inactive
+O=[N+]([O-])[O-].[Na+],inactive
+O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC,inactive
+O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,inactive
+O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2],inactive
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,inactive
+C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
+O=[N+](CCC)[O-],inactive
+O=[W](=O)([O-])[O-].[Na+].[Na+],inactive
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall_no_duplicates.csv
new file mode 100644
index 0000000..333d7a6
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS MultiCellCall_no_duplicates.csv
@@ -0,0 +1,1113 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
+NN,active
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,active
+N(NCCCC)CCCC.Cl.Cl,active
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
+O=NN(CC=C1)CC1,active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+CC(=C)C=C,active
+NNC1=CC=CC=C1.[H]Cl,active
+N(N)(CCCC)C=O,active
+N(NCC=C)CC=C.[H]Cl.[H]Cl,active
+N(NC)C.[H]Cl.[H]Cl,active
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+N1=CC=CC=C1,active
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active
+N=C(N(CC)N=O)N[N+]([O-])=O,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+N#CN(CC)N=O,active
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+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
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+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+N(C(=O)N)(N=O)CC(=O)O,active
+N(CC(C)O)(CC=C)N=O,active
+C(NN)(N)=O.Cl,active
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+O=C1N(CCC1)C,active
+F/C(F)=C(\F)F,active
+CCCCOCCO,active
+FCCl,active
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+N(CCN(C)C)(C)N=O,active
+N(CCCCO)(CCCC)N=O,active
+N(CCCCCCCCCCCCCC)(C)N=O,active
+N(N)(CC)C=O,active
+N(N(CCCO)C)=O,active
+C1(=CC=C(Cl)C=C1)N.[H]Cl,active
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+N(CC(CO)O)(C)N=O,active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O,active
+N(CC=C)(CCO)N=O,active
+[O-]\[N+](CC)=N/C,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
+NC1=CC=CC(C)=C1.[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
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+NC1=CC(=CC=C1C)Cl,active
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+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,active
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,active
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+NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,active
+O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,active
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+NC1=CC=CC=C1[H]Cl,active
+O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
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+NC(=O)N(CC=C)N=O,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
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+NC(=O)OC=C,active
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+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+O(C)c1cc(CC=C)ccc1OC,active
+CCBr,active
+NC(=O)C=C,active
+N/1C(N(\C=C\1)C)=S,active
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C(C=CC(=C1)N)C,active
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+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
+NC1=C(C=C(C=C1Cl)Cl)Cl,active
+O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+NC1=C(C=CC(=C1)Cl)N,active
+Cl\C=C\CCl,active
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+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClC#CCl,active
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+CCN(CC)N=O,active
+OCC1CO1,active
+ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
+O=C(N(CCCCC)N=O)OCC,active
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
+ClC1=CC=C(C=C1)Cl,active
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
+O=NN(CCCCCC1)CCCCCC1,active
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
+BrC(Br)Br,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,active
+ClC(C(=O)O)(Cl)Cl,active
+ClC(=CCl)Cl,active
+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,active
+C1CCCO1,active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,active
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
+ClC(Cl)(Cl)Cl,active
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
+ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
+ClC/C=C/CCl,active
+ClC(Cl)C(F)(F)F,active
+ClC(Cl)Br,active
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
+NC(=O)OCC,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
+CCCC1=CC2=C(C=C1)OCO2,active
+C1=CC=CC=C1,active
+ClC(C(Cl)Cl)(Cl)Cl,active
+O=NN1CCCCCCC1,active
+CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,active
+CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,active
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O,active
+CN(CCCCCCCCCCC)N=O,active
+CN(CC)N=O,active
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity.csv
new file mode 100644
index 0000000..2f5f73a
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity.csv
@@ -0,0 +1,850 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity_no_duplicates.csv
new file mode 100644
index 0000000..13c9d4d
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Mutagenicity_no_duplicates.csv
@@ -0,0 +1,834 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Rat.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Rat.csv
new file mode 100644
index 0000000..5136286
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS Rat.csv
@@ -0,0 +1,1198 @@
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+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+O=[As](O)(O)[O-].[Na+],inactive
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS SingleCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS SingleCellCall.csv
new file mode 100644
index 0000000..e658360
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox Carcinogenic Potency DBS SingleCellCall.csv
@@ -0,0 +1,1505 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_SingleCellCall
+FCC(F)(F)F,active
+C1(CCN(C1)N=O)O,active
+ClCCOCCCl,active
+N1/C(=N\C2=C(C1=S)N=CN2[C@]3(C([C@@]([C@](O3)(CO)[H])(O)[H])([H])[H])[H])N,active
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active
+CCC(C)=NO,active
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
+N1=CC=CC=C1,active
+C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+],active
+N=C(N(CC)N=O)N[N+]([O-])=O,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+BrC(CCl)CBr,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
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diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv
new file mode 100644
index 0000000..e7dde1f
--- /dev/null
+++ b/test/data/LOAEL_log_mg_corrected_smiles.csv
@@ -0,0 +1,568 @@
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+'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',1.41497334797082
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+'COP(=S)(OC)Oc1ccc(SC)c(C)c1',-0.346787486224656
+'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.903089986991944
+'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.602059991327962
+'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',1.22010808804006
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+'c(cccc1)(c1)C=C',2.60205999132796
diff --git a/test/data/LOAEL_log_mmol_corrected_smiles.csv b/test/data/LOAEL_log_mmol_corrected_smiles.csv
new file mode 100644
index 0000000..237830e
--- /dev/null
+++ b/test/data/LOAEL_log_mmol_corrected_smiles.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL_log_mmol_kg_bw_day
+'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',2.12309380508316
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