added gui models

7 files changed, 3650 insertions, 0 deletions

diff --git a/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
new file mode 100644
index 0000000..5f4126a
--- /dev/null
+++ b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
@@ -0,0 +1,87 @@
+STRUCTURE_SMILES,DSSTox_Carcinogenic_Potency_DBS_ActivityOutcome_Hamster_(CPDBAS)
+O=C(N(CC(C)=O)N=O)NCCCl,active
+CN(C)N,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+N(NC)C.[H]Cl.[H]Cl,active
+N(CC(CO)O)(CC(C)=O)N=O,active
+O=C(N(C)C)Cl,active
+N(CC(CO)O)(CC(O)C)N=O,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+O=C(N(CC)N=O)NCCO,active
+O=C(N(CC)N=O)NCC(=O)C,active
+N(CC(CO)O)(C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClCOC,active
+N(C(=O)N)(N=O)CC(C)=O,active
+C=CCN(CC=C)N=O,active
+C=CCl,active
+C1(CN(N=O)CC(O1)C)C,active
+N(CC(C)=O)(CC=C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+NC(=O)OCC,active
+O=C(C)CN(N=O)CCO,active
+C1C(N(C(CN1N=O)C)C)C,active
+O=NN1CCCCC1,active
+N1C=CC=C(C=1)C2N(N=O)CCC2,active
+C1(CN(CC(N1N=O)C)N=O)C,active
+N(CCN(C)C)(C)N=O,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+CCOC(=O)N(C)N=O,active
+NN,active
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+O=NN1CCCC1,active
+OS(=O)(=O)O.NN,active
+O1C(N(CC1C)N=O)=O,active
+C1N(COC1)N=O,active
+O=NN1CCOCC1,active
+OCC1CO1,active
+Br(=O)(=O)[O-].[K+],active
+CC1=CC(=O)NC(=S)N1,active
+CNN,active
+CN(N)C=O,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+O=C(N(CCC1=CC=CC=C1)N=O)N,active
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+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,inactive
+ClC(=CCl)Cl,inactive
+O=C1OC2=C(C=CC=C2)C=C1,inactive
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,inactive
+[Cl-].[Cd+2].[Cl-],inactive
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+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,inactive
+OC1=CC=C(C=C1C(C)(C)C)OC,inactive
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+O=S(=O)([O-])[O-].[Cd+2],inactive
+CCO,inactive
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+C1(=CC(=C(O)C=C1)O)C(O)=O,inactive
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+O=C(C(=C)C)OC,inactive
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+O=N[O-].[Na+],inactive
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+O=C(C1=CC=CN=C1)CCCN(N=O)C,inactive
+OC(=O)C1=CC=NC=C1,inactive
+O=C(C1=CC=NC=C1)NN,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+C=O,inactive
+C1(CCN=C=S)=CC=CC=C1,inactive
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+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
+C=C(Cl)C=C,inactive
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,inactive
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
+N(CC(CO)O)(CCO)N=O,inactive
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,inactive
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],inactive
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,inactive
+F[B-](F)(F)F.[Na+],inactive
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,inactive
+C1(N=CNN=1)N,inactive
+OCCNN,inactive
diff --git a/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
new file mode 100644
index 0000000..722189c
--- /dev/null
+++ b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
@@ -0,0 +1,1113 @@
+STRUCTURE_SMILES,DSSTox_Carcinogenic_Potency_DBS_ActivityOutcome_MultiCellCall_(CPDBAS)
+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
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
+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(CC(C)O)(CC=C)N=O,active
+C(NN)(N)=O.Cl,active
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diff --git a/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
new file mode 100644
index 0000000..cec027f
--- /dev/null
+++ b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
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diff --git a/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
new file mode 100644
index 0000000..540189f
--- /dev/null
+++ b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
@@ -0,0 +1,829 @@
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diff --git a/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv b/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv
new file mode 100644
index 0000000..e1e2138
--- /dev/null
+++ b/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv
@@ -0,0 +1,581 @@
+STRUCTURE_SMILES,Fathead_Minnow_Acute_Toxicity_LC50-mmol_(EPA DSSTOX)
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+C(O)CC#C,0.515000000
+O=CC1=CC(OCC)=C(O)C=C1,0.527000000
+CN(C1=CC=CC=C1)C,0.529000000
+BrCCC,0.547000000
+C1(C=O)=CC(OC)=C(O)C=C1,0.551000000
+CCCCCCN,0.559000000
+C1=CC=CC=C1C(=O)C2=CC=NC=C2,0.562000000
+C(=O)N(CCCC)CCCC,0.568000000
+CCN(CC)C(=O)C1=CC=CC(C)=C1,0.575000000
+CC(=O)OCCC,0.587000000
+ClC(Cl)Cl,0.592000000
+OC1=CC(OC)=CC=C1,0.596000000
+N1=CC=CC2=C1C=CC=C2,0.602000000
+NC1=CC=C(CC)C=C1,0.602000000
+ClC(CCl)Cl,0.612000000
+C(O)C#CC(O),0.623000000
+CCCCCCCCC(=O)O,0.657000000
+CC2(C)OC1(C)CCC2CC1,0.661000000
+ClCCO,0.667000000
+N1=C(C)C=CC(CC)=C1,0.669000000
+O=C(CC/C=C(C)/C)C,0.679000000
+C1COC2=CC=CC=C12,0.680000000
+CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.707000000
+BrC1=C(C)NC(=O)N(C(C)CC)C1=O,0.712000000
+C1(O)=CC=CC=C1C(=O)N,0.736000000
+O1C(C)=CC=C1C,0.740000000
+CC=O,0.767000000
+CC(C1=CC=CC=C1)(O)C#C,0.773000000
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.778000000
+ClC1=CC=CC=[N+]1C.[I-],0.779000000
+C1(OC)=CC=CC=C1C(=O)N,0.794000000
+C1=CC([N+]([O-])=O)=CC=C1C(=O)N,0.801000000
+C1=CN=CC=C1CCC2=CC=NC=C2,0.820000000
+CN(CCCCl)C.[H]Cl,0.841000000
+COC1=CC=C(OC)C=C1,0.847000000
+CC(=O)C(C)(C)C,0.869000000
+COC1=CC=C(C=C1)O,0.886000000
+C1=COC=C1,0.896000000
+ClCCN1CCCC1.[H]Cl,0.900000000
+O=[N+](C1=CC=C(C=C1)N)[O-],0.905000000
+C[N+](C1=CC=CC=C1)(C)C.[I-],0.924000000
+C(C(=O)O)[N+]1(=CC=CC=C1).[Cl-],0.933000000
+C1=CC=C(NC)C=C1,0.933000000
+C1(OC)=C(OC)C(OC)=CC=C1C(=O)C,0.947000000
+NCC1=CC=CC=C1,0.952000000
+CCCCCCO,0.956000000
+O=[N+](C1=CC=CC=C1)[O-],0.967000000
+C1=CC(=CC=C1N)C(=O)CC,0.979000000
+ClCCCCl,0.982000000
+CC1=CC(Cl)=NC(N)=N1,0.982000000
+C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,1.003000000
+N1=C(N)C=CC(Br)=C1,1.023000000
+N1=C(N(C)C)C=CC=C1,1.040000000
+N1=C(O)C(C#N)=C(C)C=C1C,1.060000000
+N1=CC=CC(=C1)CCCO,1.093000000
+CC(Cl)CCl,1.124000000
+NC1=CC=CC=C1,1.130000000
+BrCC1OCCCC1,1.145000000
+CCCCCC(=O)C,1.147000000
+OC1=C([N+]([O-])=O)C=CC=C1,1.150000000
+C(F)(F)(F)CO,1.190000000
+N1=C([N+]([O-])=O)C(O)=CC=C1,1.192000000
+N1=CC=CC=C1,1.262000000
+CN1C(C(=O)C)=CC=C1,1.275000000
+CC=NO,1.287000000
+CC1(C)CCC(C)(C)O1,1.310000000
+C1=CC=CC=C1C(=O)C,1.348000000
+CC(=O)CC(=O)C,1.348000000
+ClCCCl,1.374000000
+OCCN(C(C)C)C(C)C,1.384000000
+N1=CC=C(C(=O)C)C=C1,1.387000000
+CC(=O)CCC(C)C,1.392000000
+CC(C)C(O)C(C)C,1.403000000
+C(F)(F)(F)C(O)C(F)(F)(F),1.452000000
+CCOP(=O)(CC1=CC=CC=C1)OCC,1.472000000
+NC1=CC=C(C)C=C1,1.493000000
+N1=CC(C)=CC=C1,1.546000000
+N1=C(O)C=CC=C1Cl,1.652000000
+C=C(C)C(=O)OCCO,1.744000000
+[H]Cl.C1=CC=CC=C1CC2=NCCN2,1.800000000
+N1=C(C)C=CC=C1Cl,1.819000000
+C#CC(C)(O)C(C)C,1.828000000
+ON=C1CCCCC1,1.838000000
+C(Cl)(Cl)C(=O)N,1.883000000
+N1=C(C(=O)O)C=CC=C1C(=O)O,1.927000000
+C(Cl)(Cl)(Cl)CO,2.001000000
+CCCCCN,2.031000000
+O[C@H]1[C@H](CC2)C[C@H]2C1,2.033000000
+C1CCCC(C#C)(O)C1,2.061000000
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,2.080000000
+CC(=O)CCCN(CC)CC,2.137000000
+C#CCN(CC#C)CC#C,2.256000000
+CCOC(OCC)CN(C)CC(OCC)OCC,2.411000000
+C1(Cl)=CC=CC(Cl)=C1C(=O)N,2.468000000
+C1=CC=CC=C1OCCO,2.490000000
+OC(C)CCl,2.591000000
+CC(=O)OCC,2.610000000
+N1=C(Br)C(O)=CC=C1,2.695000000
+CC/C=C/CCO,2.706000000
+C=CCC#N,2.713000000
+CCCCCC(O)=O,2.755000000
+O=C(OC(C)(C)C)C,2.815000000
+C1=C(C(=O)C)C=C(N)C=C1,2.826000000
+C1(N)=CC=CC=C1C(=O)N,2.901000000
+N1C=CC=C1,3.130000000
+CC(C)C(C)N,3.258000000
+C1(=CC=CC=C1)C(=O)[O-].[Na+],3.359000000
+N1CC(C)OC(C)C1,3.360000000
+CC1=NC=CN1,3.483000000
+CC(C)(O)C(F)(C(F)F)F,3.635000000
+NCCN,3.661000000
+CCCCN,3.664000000
+CCC(N)C,3.760000000
+CC\C=C/CCO,3.804000000
+N1=C(CC)C=CC=C1,3.864000000
+N#CCCCCCCC#N,3.877000000
+ClCCl,3.885000000
+CC1=C(C)OC(C)=N1,4.040000000
+C1=CC=CC=C1N(CCO)CCO,4.056000000
+[N+](C)(C)(C)C.[Cl-],4.215000000
+CCCCC(=O)C,4.273000000
+N1=CC=C(C)C=C1,4.327000000
+N1=C(Cl)C(O)=CC=C1,4.801000000
+CC(=O)OC,4.819000000
+CCCN,5.211000000
+CC(=O)CC(C)C,5.212000000
+CCCCCO,5.355000000
+C1(=CC=C(C=C1)O)NC(C)=O,5.385000000
+CC(C)(C)CN,5.449000000
+C1=CC=CC=C1C(=O)N,5.460000000
+O=C1CCCCC1,6.327000000
+CCC(O)(C)CC,6.577000000
+N1=C(C#N)C=CC=C1,6.973000000
+COCCN,6.976000000
+C1CCCCC1O,7.029000000
+OC1=CC(NC(=O)C)=CC=C1,7.475000000
+CC(OC)(C)C,7.623000000
+NC1=NN=C(C)C(C)=N1,7.668000000
+CC(C)OC(C)C,7.693000000
+N1=C(O)C=CC(Cl)=C1,8.800000000
+N1=C(C)C=CC=C1,9.632000000
+C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],9.670000000
+CCC(C)=NO,9.676000000
+CC(=O)C(C)C,10.030000000
+CCNCC,11.690000000
+C#CC(O)(C)CC,12.430000000
+[O-]C(C1=CC=CC=C1O)=O.[Na+],12.500000000
+NCC(N)C,13.630000000
+CCCC(=O)C,14.400000000
+CCN(CCO)CC,15.190000000
+C(CN(C1)C2)N(C1)C2,15.420000000
+NCCCN1CCN(CCCN)CC1,15.470000000
+NCCCN,16.050000000
+CCNCCO,16.600000000
+CC1=COC=N1,16.730000000
+NCCN1CCNCC1,16.950000000
+N#CCCCCC#N,17.850000000
+CCC(=O)CC,17.880000000
+OCC(C)C,19.290000000
+OCCN1CCOCC1,20.660000000
+N1CC(C)NCC1,22.360000000
+C1C(=O)N(CC)C(=S)N(CC)C1=O,22.520000000
+CN1CCNCC1,22.960000000
+CCCCO,23.340000000
+CCC#N,27.600000000
+C1CCCO1,29.960000000
+OC(C)CN,33.550000000
+OCCN,33.890000000
+O(CC)CC,34.500000000
+CC(O)(C)C#C,39.110000000
+CC#N,40.050000000
+CCC(=O)C,44.660000000
+OCCNCCO,44.800000000
+OCCN1CCNCC1,49.240000000
+CC(O)CC,49.510000000
+CCC([O-])=O.[Na+],49.860000000
+NC(=O)OCC,58.800000000
+C1OCOCO1,66.050000000
+OCCC,75.700000000
+OCCN(CCO)CCO,79.090000000
+O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O],82.000000000
+O=C(CC(=O)C1)CC1(C)C,82.040000000
+CC(C)(C)O,86.480000000
+C[C@](CC(O)C)(C)O,90.540000000
+C1COCCO1,116.900000000
+CC(=O)C,123.000000000
+CC1(C)OCC(CO)O1,126.400000000
+CC1(C)NC(=O)NC1=O,128.500000000
+OC(C)C,144.000000000
+CCOCCOCCO,197.500000000
+CCO,319.000000000
+C1N2CN3CN(C2)CN1C3,355.200000000
+CS(=O)C,435.000000000
+OCCOCCOCCO,458.800000000
+OCCOCCO,708.600000000
+CO,917.000000000
diff --git a/test/data/gui_models/lazar-models.rb b/test/data/gui_models/lazar-models.rb
new file mode 100644
index 0000000..f7ae340
--- /dev/null
+++ b/test/data/gui_models/lazar-models.rb
@@ -0,0 +1,175 @@
+require_relative "setup.rb"
+
+class LazarModelTest < MiniTest::Test
+
+  MODELS = []
+  # test hamster
+=begin
+  MODELS << {
+    :titel => "hamster_carcinogenicity",
+    :file => File.join(DATA_DIR,"hamster_carcinogenicity.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 2,
+    :test_values => {
+      :feature_size => 54,
+      :first_feature => "[#6&A]-[#6&A]-[#6&A]=[#6&A]",
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"false",0.25281385281385277],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"false",0.3639589577089577]
+    }
+  }
+
+  # Hamster
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Hamster",
+    :file => File.join(DATA_DIR,"gui_models","DSSTox_Carcinogenic_Potency_DBS_Hamster.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 2,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+=end
+  # Mutagenicity
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Mutagenicity",
+    :file => File.join(DATA_DIR,"gui_models","DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 15,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+=begin
+  # Mouse
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Mouse",
+    :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_Mouse.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 15,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+
+  # Rat
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Rat",
+    :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_Rat.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 12,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+
+
+ # MultiCellCall
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_MultiCellCall",
+    :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 11,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+
+
+  # SingleCellCall
+  MODELS << {
+    :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_SingleCellCall",
+    :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv"),
+    :type => "classification",
+    :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"),
+    :min_frequency => 15,
+    :test_values => {
+      :feature_size => 58,
+      :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]',
+      :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656],
+      :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484]
+    }
+  }
+=end
+
+
+
+  def test_lazar_models
+    MODELS.each do |model|
+      dataset = OpenTox::Dataset.new
+      dataset.upload model[:file]
+      assert_equal dataset.uri.uri?, true
+#      puts model[:file]
+#      puts dataset.uri
+#      puts
+      model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => model[:feature_generation_uri], :min_frequency => model[:min_frequency]
+=begin
+      assert_equal model_uri.uri?, true
+#      puts "model_uri for '#{model[:titel]}': #{model_uri}"
+      this_model = OpenTox::Model::Lazar.new model_uri
+      assert_equal this_model.uri.uri?, true
+      feature_dataset_uri = this_model[RDF::OT.featureDataset]
+      feature_dataset = OpenTox::Dataset.new feature_dataset_uri
+      assert_equal dataset.compounds.size, feature_dataset.compounds.size
+      assert_equal model[:test_values][:feature_size], feature_dataset.features.size
+#      puts feature_dataset.features.size
+      assert_equal model[:test_values][:first_feature], OpenTox::Feature.new(feature_dataset.features.first.uri).title
+#      puts OpenTox::Feature.new(feature_dataset.features.first.uri).title
+
+      [ {
+        :compound => model[:test_values][:prediction1][0],
+        :prediction => model[:test_values][:prediction1][1],
+        :confidence => model[:test_values][:prediction1][2]
+      },{
+        :compound => model[:test_values][:prediction2][0],
+        :prediction => model[:test_values][:prediction2][1],
+        :confidence => model[:test_values][:prediction2][2]
+      } ].each do |example|
+        prediction_uri = this_model.predict :compound_uri => example[:compound]
+#        puts prediction_uri
+        prediction_dataset = OpenTox::Dataset.new prediction_uri
+        assert_equal prediction_dataset.uri.uri?, true
+        prediction = prediction_dataset.predictions.select{|p| p[:compound].uri == example[:compound]}.first
+        assert_equal example[:prediction], prediction[:value]
+#        puts prediction[:value]
+        assert_equal example[:confidence], prediction[:confidence]
+#        puts prediction[:confidence]
+#        puts prediction_dataset.uri
+        prediction_dataset.delete
+      end
+
+      # make a dataset prediction
+      compound_dataset = OpenTox::Dataset.new
+      compound_dataset.upload File.join(DATA_DIR,"EPAFHM.mini.csv")
+      assert_equal compound_dataset.uri.uri?, true
+      prediction_uri = this_model.predict :dataset_uri => dataset.uri
+      prediction = OpenTox::Dataset.new prediction_uri
+      assert_equal prediction.uri.uri?, true
+#      puts prediction.uri
+
+      # cleanup
+      [dataset,this_model,feature_dataset,compound_dataset].each{|o| o.delete}
+=end
+    end
+  end
+end
diff --git a/test/data/gui_models/lazar-physchem_FHM_OB.rb b/test/data/gui_models/lazar-physchem_FHM_OB.rb
new file mode 100644
index 0000000..ee3dc53
--- /dev/null
+++ b/test/data/gui_models/lazar-physchem_FHM_OB.rb
@@ -0,0 +1,15 @@
+require_relative "setup.rb"
+
+class LazarPhyschemDescriptorTest < MiniTest::Test
+
+  def test_lazar_pc_descriptors
+    dataset = OpenTox::Dataset.new
+    dataset.upload File.join(DATA_DIR, "gui_models", "EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv")
+    puts dataset.uri
+
+#OB
+    model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => File.join($algorithm[:uri],"descriptor","physchem"), :descriptors => ["Openbabel.HBA1", "Openbabel.HBA2", "Openbabel.HBD", "Openbabel.L5", "Openbabel.MP", "Openbabel.MR", "Openbabel.MW", "Openbabel.TPSA", "Openbabel.abonds", "Openbabel.atoms", "Openbabel.bonds", "Openbabel.dbonds", "Openbabel.logP", "Openbabel.nF", "Openbabel.sbonds", "Openbabel.tbonds" ]
+
+    puts model_uri
+  end
+end