Initial GUI for Nestec models

27 files changed, 1523 insertions, 2 deletions

diff --git a/create_nestec_models.rb b/create_nestec_models.rb
new file mode 100644
index 0000000..3e375ae
--- /dev/null
+++ b/create_nestec_models.rb
@@ -0,0 +1,10 @@
+require_relative '../lazar/lib/lazar'
+include OpenTox
+$mongo.database.drop
+$gridfs = $mongo.database.fs # recreate GridFS indexes
+
+["Rat_TD50.csv","Mouse_TD50.csv","LOAEL_mmol_corrected_smiles.csv"].each do |file|
+  file = File.join(File.dirname(__FILE__),"regression",file)
+  Model::Prediction.from_csv_file file
+end
+#`mongodump`
diff --git a/create_prediction_models.rb b/create_prediction_models.rb
index ab56a0b..4951141 100644
--- a/create_prediction_models.rb
+++ b/create_prediction_models.rb
@@ -1,8 +1,9 @@
 require_relative '../lazar/lib/lazar'
 include OpenTox
-$logger.level = Logger::DEBUG
-Mongo::Logger.level = Logger::WARN 
+#$logger.level = Logger::DEBUG
+#Mongo::Logger.level = Logger::WARN 
 $mongo.database.drop
+$gridfs = $mongo.database.fs # recreate GridFS indexes
 
 classification_input = Dir["classification/*csv"]
 
diff --git a/nestec-dump/opentox/compounds.bson b/nestec-dump/opentox/compounds.bson
new file mode 100644
index 0000000..5113ac0
--- /dev/null
+++ b/nestec-dump/opentox/compounds.bson
diff --git a/nestec-dump/opentox/compounds.metadata.json b/nestec-dump/opentox/compounds.metadata.json
new file mode 100644
index 0000000..5124ed0
--- /dev/null
+++ b/nestec-dump/opentox/compounds.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.compounds"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/crossvalidations.bson b/nestec-dump/opentox/crossvalidations.bson
new file mode 100644
index 0000000..1f8fed9
--- /dev/null
+++ b/nestec-dump/opentox/crossvalidations.bson
diff --git a/nestec-dump/opentox/crossvalidations.metadata.json b/nestec-dump/opentox/crossvalidations.metadata.json
new file mode 100644
index 0000000..28ea62c
--- /dev/null
+++ b/nestec-dump/opentox/crossvalidations.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.crossvalidations"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/datasets.bson b/nestec-dump/opentox/datasets.bson
new file mode 100644
index 0000000..2b09726
--- /dev/null
+++ b/nestec-dump/opentox/datasets.bson
diff --git a/nestec-dump/opentox/datasets.metadata.json b/nestec-dump/opentox/datasets.metadata.json
new file mode 100644
index 0000000..bf07377
--- /dev/null
+++ b/nestec-dump/opentox/datasets.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.datasets"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/features.bson b/nestec-dump/opentox/features.bson
new file mode 100644
index 0000000..e0db5b3
--- /dev/null
+++ b/nestec-dump/opentox/features.bson
diff --git a/nestec-dump/opentox/features.metadata.json b/nestec-dump/opentox/features.metadata.json
new file mode 100644
index 0000000..0b7e898
--- /dev/null
+++ b/nestec-dump/opentox/features.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.features"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/fs.chunks.bson b/nestec-dump/opentox/fs.chunks.bson
new file mode 100644
index 0000000..0179808
--- /dev/null
+++ b/nestec-dump/opentox/fs.chunks.bson
diff --git a/nestec-dump/opentox/fs.chunks.metadata.json b/nestec-dump/opentox/fs.chunks.metadata.json
new file mode 100644
index 0000000..a3d2a64
--- /dev/null
+++ b/nestec-dump/opentox/fs.chunks.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.fs.chunks"},{"v":1,"unique":true,"key":{"files_id":1,"n":1},"name":"files_id_1_n_1","ns":"opentox.fs.chunks"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/fs.files.bson b/nestec-dump/opentox/fs.files.bson
new file mode 100644
index 0000000..4933e2a
--- /dev/null
+++ b/nestec-dump/opentox/fs.files.bson
diff --git a/nestec-dump/opentox/fs.files.metadata.json b/nestec-dump/opentox/fs.files.metadata.json
new file mode 100644
index 0000000..57291db
--- /dev/null
+++ b/nestec-dump/opentox/fs.files.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.fs.files"},{"v":1,"key":{"filename":1,"uploadDate":1},"name":"filename_1_uploadDate_1","ns":"opentox.fs.files"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/models.bson b/nestec-dump/opentox/models.bson
new file mode 100644
index 0000000..12134e9
--- /dev/null
+++ b/nestec-dump/opentox/models.bson
diff --git a/nestec-dump/opentox/models.metadata.json b/nestec-dump/opentox/models.metadata.json
new file mode 100644
index 0000000..41bc352
--- /dev/null
+++ b/nestec-dump/opentox/models.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.models"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/open_tox_model_predictions.bson b/nestec-dump/opentox/open_tox_model_predictions.bson
new file mode 100644
index 0000000..896b63a
--- /dev/null
+++ b/nestec-dump/opentox/open_tox_model_predictions.bson
diff --git a/nestec-dump/opentox/open_tox_model_predictions.metadata.json b/nestec-dump/opentox/open_tox_model_predictions.metadata.json
new file mode 100644
index 0000000..277d417
--- /dev/null
+++ b/nestec-dump/opentox/open_tox_model_predictions.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.open_tox_model_predictions"}]}
\ No newline at end of file
diff --git a/nestec-dump/opentox/system.indexes.bson b/nestec-dump/opentox/system.indexes.bson
new file mode 100644
index 0000000..4ce93c8
--- /dev/null
+++ b/nestec-dump/opentox/system.indexes.bson
diff --git a/nestec-dump/opentox/validations.bson b/nestec-dump/opentox/validations.bson
new file mode 100644
index 0000000..ea2fadf
--- /dev/null
+++ b/nestec-dump/opentox/validations.bson
diff --git a/nestec-dump/opentox/validations.metadata.json b/nestec-dump/opentox/validations.metadata.json
new file mode 100644
index 0000000..39a7065
--- /dev/null
+++ b/nestec-dump/opentox/validations.metadata.json
@@ -0,0 +1 @@
+{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"opentox.validations"}]}
\ No newline at end of file
diff --git a/regression/LOAEL_mmol_corrected_smiles.csv b/regression/LOAEL_mmol_corrected_smiles.csv
new file mode 100644
index 0000000..c6d858b
--- /dev/null
+++ b/regression/LOAEL_mmol_corrected_smiles.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL 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+],0.007531928608839286
+O1C(=O)C(O)=C(O)C1C(O)CO,0.017323010613197083
+C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,0.0011194097182405476
+c(cccc1)(c1)C(C)C,0.003843863272285792
+O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,0.0021556100397968547
+O=C(OCC)c(c(ccc1)C(=O)OCC)c1,0.019956158547022596
+O=C(OC(OC(OC1C)C)C1)C,0.0007175892491582414
+Oc(c(ccc1)C)c1C,4.911414454620217e-05
+Oc(ccc(c1C)C)c1,0.00011459967060780387
+O=C(OCC)C=C,0.002477130986890969
+c(cccc1)(c1)CC,0.00384307445956764
+OCCO,0.004027850816139285
+c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,0.008919866912731327
+O=C,0.002730968314772715
+O=C(O)C=CC(=O)O,0.009313172081918767
+OCC(O)CO,0.07473899985905673
+O=C(OC)c(ccc(O)c1)c1,0.009858865736182571
+O=C(OCCC)c(ccc(O)c1)c1,0.008324062177858799
+CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,0.001327765217118838
+OC(C(CCC1C)C(C)C)C1,0.0037948308388560167
+O=C(O)C(=C)C,0.0028807316686731447
+O=C(OC)c(c(O)ccc1)c1,0.002366127776683785
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+OCC(O)C1C(O)=C(O)C(=O)O1,0.008823323006525195
+c(cccc1)(c1)C=C,0.00020163396483810836
+O=Cc(occ1)c1,0.0006244532131552316
+NCCNc1cccc2ccccc12,0.00042415433290295584
+CN(C)(C)CCCl,0.002242766507128513
+O=C(Nc(ccc(c1)C(=O)CCl)c1)C,0.007465334624174676
+c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,9.027148189044099e-05
+CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),3.2280916101231376e-05
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+O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.0009453881078267498
+Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.00018534506246313786
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+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),1.1344859296501293e-06
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+c(c(cccc1)c1)(cccc2)c2,0.0016211890708511434
+BrC(Cl)Cl,0.0007935120501519125
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),3.4377949341570856e-05
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+COP(=S)(OC)Oc1ccc(SC)c(C)c1,1.6167970932690254e-06
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,2.7507493728979266e-05
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.3753746864489659e-05
+CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,5.8364575374860975e-05
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.001159340984210937
+c(cccc1)(c1)C=C,0.003840646949297277
diff --git a/regression/LOAEL_mmol_corrected_smiles.json b/regression/LOAEL_mmol_corrected_smiles.json
new file mode 100644
index 0000000..8770690
--- /dev/null
+++ b/regression/LOAEL_mmol_corrected_smiles.json
@@ -0,0 +1,6 @@
+{
+  "species": "",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/regression/Mouse_TD50.csv b/regression/Mouse_TD50.csv
new file mode 100644
index 0000000..d734cd2
--- /dev/null
+++ b/regression/Mouse_TD50.csv
@@ -0,0 +1,403 @@
+InChI,TD50
+"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",2.0014943947966027e-06
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",2.6579198496020777e-06
+"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0.0010240208748551706
+"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0.0003163050635939683
+"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",0.00039958559830647234
+"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",1.3228047714546245e-05
+"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",0.010124283383598016
+"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",0.0003495236559364692
+"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",0.00076126164806448
+"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3",0.0003520073860650131
+"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",0.011940911459815517
+"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",0.010657446002273611
+"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",9.880856118822022e-05
+"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",3.241225386777336e-06
+"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",3.343288360817406e-06
+"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2",2.20742457176815e-05
+"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",8.686328533231914e-05
+"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",0.0005099398156424359
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+"InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3",2.3426688510375124e-06
+"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",0.0002751681039660543
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+"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1",4.354668076099093e-05
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+"InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",0.0017152598088897826
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+"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",0.0001534882516763494
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+"InChI=1S/C12H13NO4S2/c1-2-18(14,15)11-7-8-12(19(13,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,16,17)",7.048181502365019e-05
+"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",6.322971906760913e-05
+"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",0.0013441205228068704
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+"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",0.001427741093936929
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+"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",0.0002887412696625518
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+"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",5.216970792848191e-06
+"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",0.003574353280754413
+"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",0.00028325279001526307
+"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",3.237662720837735e-05
+"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.0009773868939830605
+"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",8.247371191505233e-06
+"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",9.704964997742563e-05
+"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",9.406646994444739e-06
+"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",9.553400250559709e-07
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+"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",0.001063357162746804
+"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",1.150920842457143e-05
+"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",6.599192859908487e-05
+"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.935024035151637e-06
+"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",0.00013942343545829674
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+"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",0.00244279997982036
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+"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",1.7626657464393082e-05
+"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",0.0001896889572517411
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+InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,0.00024074494816534594
+InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,0.00022859719278433643
+InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2,4.119451613607955e-06
+InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0.0021972579852981007
+InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,0.0030021414852793213
+InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,0.0009964824803147187
+InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,0.0004791699865243814
+InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,4.690327379300441e-05
+InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,0.002404365548040983
+InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,0.0009921671285684677
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,2.2762587246555766e-05
+InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,8.635737460064331e-05
+InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,0.00024254391471585488
+InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,0.014040457247749934
+InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,0.00021247310225966476
+InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,0.0007047905916614315
+InChI=1S/CH2Cl2/c2-1-3/h1H2,0.012951540750610164
+InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.007683478685964592
+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0006673730898845913
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.00029115902043606965
+InChI=1S/CHCl3/c2-1(3)4/h1H,0.0009298296903834608
diff --git a/regression/Mouse_TD50.json b/regression/Mouse_TD50.json
new file mode 100644
index 0000000..2c4c54e
--- /dev/null
+++ b/regression/Mouse_TD50.json
@@ -0,0 +1,6 @@
+{
+  "species": "Mouse",
+  "endpoint": "TD50",
+  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/regression/Rat_TD50.csv b/regression/Rat_TD50.csv
new file mode 100644
index 0000000..b8e7d38
--- /dev/null
+++ b/regression/Rat_TD50.csv
@@ -0,0 +1,512 @@
+InChI,TD50
+"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",6.0330177276964924e-06
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",3.244495264686663e-06
+"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0.00043994970919703543
+"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",2.2720649427514972e-05
+"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0.002719113704579712
+"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",0.00010326369394436919
+"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",6.226085958013753e-05
+"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",0.000870883325385754
+"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",6.222879488447862e-05
+"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",4.820749199437177e-07
+"InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)",7.4124248477187434e-06
+"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",0.006974831460172528
+"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",0.0004901395456118142
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+"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",4.92245696553951e-07
+"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",0.0014974235506554966
+"InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3",2.1632403730435516e-05
+"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",0.00022964481059732024
+"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",0.00021027855319187764
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+"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",2.8566134612626775e-06
+"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",4.0963737507195335e-06
+"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",2.3660089767087102e-05
+"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",4.604314667354591e-05
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+"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",7.784703245705386e-06
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+"InChI=1S/C11H14N2O4/c1-8(2)16-9-6-4-5-7-10(9)17-11(14)13(3)12-15/h4-8H,1-3H3",1.5278716957151107e-06
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+"InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)",0.0038199366739386596
+"InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)",0.005464320717872663
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+"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",0.00011845682188405279
+"InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)",9.716202697526606e-06
+"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",0.00011101160011962299
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+"InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)",3.396945790829286e-05
+"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",7.007210469269362e-05
+"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H",3.0341320862453224e-05
+"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",9.39006888945328e-06
+"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",4.7493814817071726e-05
+"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",9.021276115889665e-05
+"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",0.00037031391424391364
+"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",0.00086550112515147
+"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",1.7151849810820982e-05
+"InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2",2.17945380466039e-08
+"InChI=1S/C12H14N2O/c1-9-8-12(2,3)14(13-15)11-7-5-4-6-10(9)11/h4-8H,1-3H3",1.6365689603683276e-05
+"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",0.0018434986337108146
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+"InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3",0.0006963375119077906
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+"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",0.0018199234566826969
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+"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",0.0007171982257041604
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+"InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2",1.3536674563060287e-05
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+"InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3",0.00013600210099797347
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+"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",7.224316525380673e-05
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+"InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)",2.7217324418673685e-06
+"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",6.812980907399151e-06
+"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",0.0001008757528483537
+"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3",2.9890432384285267e-05
+"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2",1.9519595916611376e-05
+"InChI=1S/C13H17N3O2/c1-10-8-15(14-18)9-11(2)16(10)13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3",3.9062958084960935e-05
+"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",3.0733975164457836e-07
+"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",0.00016714665614757235
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+"InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",0.002729649902902439
+"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",0.0028336016144618037
+"InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3",9.470874718540646e-07
+"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",3.3678972038528885e-07
+"InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3",1.5713984325845333e-06
+"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)",3.543964001058002e-05
+"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",6.74756092541451e-07
+"InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3",5.007034752753373e-06
+"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",1.8296884275374645e-06
+"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",0.00812501692711869
+"InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3",1.2332232311632599e-06
+"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",4.244764790092168e-06
+"InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",0.00015009330901579666
+"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3",0.00020121692628362139
+"InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3",9.453465740178342e-07
+"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",5.698241681227968e-06
+"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3",0.0003805310569661043
+"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",0.00019236329052118586
+"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)",0.00030379180782859035
+"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",0.001833283361852489
+"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",1.0659069657020138e-05
+"InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3",6.545790730395442e-07
+"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",0.011663918528485258
+"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",0.00023401436865119822
+"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",0.001248628253898075
+"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",0.0007368008831482679
+"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",0.2930484784511359
+"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",0.0001729793210234384
+"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",9.776325356107953e-05
+"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",0.044976870259685775
+"InChI=1S/C2H3F/c1-2-3/h2H,1H2",0.00043437071194662557
+"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",0.00011822057342449188
+"InChI=1S/C2H4O/c1-2-3/h2H,1H3",0.0034731239228776183
+"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",0.001367410299260962
+"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",6.831177993173746e-05
+"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",8.993006409578501e-07
+"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",5.459131297886414e-06
+"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",0.0030473744837239743
+"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",0.0007539967154517604
+"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",0.3423624662033628
+"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",0.00015306019231813584
+"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0.19774926175056054
+"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",0.0154972863401556
+"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",2.047751675191091e-06
+"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.001790545418382054
+"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",5.148223778774814e-05
+"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.027282041037047e-07
+"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",1.8840644339192986e-06
+"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.039073646147917e-05
+"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",2.0780516188022275e-06
+"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",2.9691927692733255e-05
+"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",4.943743628893385e-06
+"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",0.009047050034665396
+"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",0.007521044923841458
+"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",0.0008584661454336998
+"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",8.111084952991463e-07
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+"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",0.0009011501379210311
+"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",1.0959135963102865e-06
+"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",9.156894225662461e-06
+"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",3.19917340276402e-05
+"InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3",3.713742319970784e-05
+"InChI=1S/C3H5N3O4/c4-3(9)6(5-10)1-2(7)8/h1H2,(H2,4,9)(H,7,8)",2.9301867705126744e-05
+"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",0.0008058599670786315
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+"InChI=1S/C3H6FN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)",9.252597389139177e-07
+"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",7.958167252680205e-05
+"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",0.005827773822115748
+"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0.0012810107036708787
+"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",5.7776516653811276e-05
+"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",8.095181573727152e-06
+"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",1.8331241017503934e-06
+"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",0.00016554067088024558
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+"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",5.7088703133069e-07
+"InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3",1.2390990501201209e-05
+"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",0.005641726207027164
+"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",2.594602639053546e-07
+"InChI=1S/C4H10N2O2/c1-4(7)3-6(2)5-8/h4,7H,3H2,1-2H3",3.919261519708453e-07
+"InChI=1S/C4H10N2O2/c1-6(5-8)3-2-4-7/h7H,2-4H2,1H3",1.4051779962669549e-05
+"InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3",4.816083033446413e-06
+"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",2.363310095359939e-05
+"InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)",0.00021827097241410305
+"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.0008715408194102702
+"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",0.015642609715003038
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+InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,0.0008508223900043424
+InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,1.3554303596736287e-05
+InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0.004380910657993744
+InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,0.0021944515026218066
+InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,0.00020713284282109997
+InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,0.002163564448104176
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,3.851072162559269e-05
+InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.918615683775761e-05
+InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,2.658248411204303e-07
+InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,8.845719242578243e-05
+InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,3.914684347990944e-05
+InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,0.008536726161756297
+InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,0.003589187066059639
+InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,0.0003655871377748181
+InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,5.638616368524316e-05
+InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,0.0002682309824575576
+InChI=1S/CH2Cl2/c2-1-3/h1H2,0.008524468639492473
+InChI=1S/CH2ClF/c2-1-3/h1H2,0.0004015906494509356
+InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.0006618604241214676
+InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,0.00022878258475408878
+InChI=1S/CHBr3/c2-1(3)4/h1H,0.0025639950207849895
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0004425372952120554
+InChI=1S/CHCl3/c2-1(3)4/h1H,0.002194733143067277
diff --git a/regression/Rat_TD50.json b/regression/Rat_TD50.json
new file mode 100644
index 0000000..8dcda4f
--- /dev/null
+++ b/regression/Rat_TD50.json
@@ -0,0 +1,6 @@
+{
+  "species": "Rat",
+  "endpoint": "TD50",
+  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
+  "unit": "mmol/kg_bw/day"
+}