initial Nestec data

38 files changed, 1290 insertions, 9343 deletions

diff --git a/README.md b/README.md
index b8c3b4f..20ef7cc 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,5 @@
-# lazar-public-data
+# lazar-nestec-data
 
-- Public lazar datasets
+- Nestec lazar datasets
 - Scripts to generate prediction models and crossvalidations
+- Database dumps
diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv b/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
deleted file mode 100644
index d1583c2..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
+++ /dev/null
@@ -1,978 +0,0 @@
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diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.json b/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.json
deleted file mode 100644
index 02113d4..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_Mouse.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-  "species": "Mouse",
-  "endpoint": "Carcinogenicity",
-  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html"
-}
diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv b/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
deleted file mode 100644
index 8f8bbf4..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
+++ /dev/null
@@ -1,1120 +0,0 @@
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diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.json b/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.json
deleted file mode 100644
index 5c725db..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{ "species": "Rodents (multiple species/sites)",
-  "endpoint": "Carcinogenicity",
-  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html"
-}
diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.csv b/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.csv
deleted file mode 100644
index 5136286..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.csv
+++ /dev/null
@@ -1,1198 +0,0 @@
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-O[C@H]([C@H](O)CNCCCl)[C@H](O)[C@H](O)CNCCCl,inactive
-[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],inactive
-O[C@@H](CO)[C@@H](O1)C(OCC)=C(O)C1=O,inactive
-OC(=O)[C@@H](N)CSCC,inactive
-CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56,inactive
-O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
-NC1=NC(N)=NC(C2=CC(Cl)=CC=C2Cl)=N1.O=C(O)/C=C\C(O)=O,inactive
-C/C=C/C1=CC=C(C=C1)OC,inactive
-O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O,inactive
-C(C(F)(Cl)Cl)(F)(F)Cl,inactive
-C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
-O=[Bi]Cl,inactive
-O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O,inactive
-O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
-O=[As](O)(O)[O-].[Na+],inactive
-CC(C=NOC(=O)NC)(SC)C,inactive
diff --git a/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.json b/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.json
deleted file mode 100644
index 5ea1e76..0000000
--- a/classification/DSSTox_Carcinogenic_Potency_DBS_Rat.json
+++ /dev/null
@@ -1,3 +0,0 @@
-{ "species": "Rat",
-"endpoint": "Carcinogenicity",
-"source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html" }
diff --git a/classification/hamster_carcinogenicity.csv b/classification/hamster_carcinogenicity.csv
deleted file mode 100644
index 52d89a3..0000000
--- a/classification/hamster_carcinogenicity.csv
+++ /dev/null
@@ -1,86 +0,0 @@
-SMILES, Hamster Carcinogenicity

-CC=O,true

-C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true

-O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true

-C1(N=CNN=1)N,false

-Br(=O)(=O)[O-].[K+],true

-[Cl-].[Cd+2].[Cl-],false

-O=S(=O)([O-])[O-].[Cd+2],false

-ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false

-ClCOC,true

-C=C(Cl)C=C,false

-Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false

-O=C1OC2=C(C=CC=C2)C=C1,false

-ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true

-ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false

-C=CCN(CC=C)N=O,true

-Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false

-O=C(N(C)C)Cl,true

-CN(C)N,true

-N(NC)C.[H]Cl.[H]Cl,true

-CCO,false

-O=C(N(CC)N=O)NCCO,true

-O=C(N(CC)N=O)NCC(=O)C,true

-C=O,false

-[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true

-O=CC1=CC=CO1,false

-OCC1CO1,true

-O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false

-ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true

-NN,true

-OS(=O)(=O)O.NN,true

-CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true

-OCCNN,false

-O=C(C1=CC=NC=C1)NN,false

-OC(=O)C1=CC=NC=C1,false

-O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false

-O=C(NC1=CC=CC=C1)OC(C)C,false

-[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false

-CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false

-NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false

-CN(N)C=O,true

-O=C(C(=C)C)OC,false

-CNN,true

-O=C(C1=CC=CN=C1)CCCN(N=O)C,false

-CC1=CC(=O)NC(=S)N1,true

-CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false

-O=N[O-].[Na+],false

-[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true

-[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true

-O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false

-N(CC(CO)O)(CC(O)C)N=O,true

-N(CC(CO)O)(CC(C)=O)N=O,true

-N(CC(CO)O)(CCO)N=O,false

-O=C(C)CN(N=O)CCO,true

-C1C(N(C(CN1N=O)C)C)C,true

-N(CC(C)=O)(CC=C)N=O,true

-N(CC(CO)O)(C)N=O,true

-O=NN1CCOCC1,true

-N1C=CC=C(C=1)C2N(N=O)CCC2,true

-C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false

-O=NN1CCCCC1,true

-O=NN1CCCC1,true

-O=C(N(CC(C)=O)N=O)NCCCl,true

-N(C(=O)N)(N=O)CC(C)=O,true

-C1(CCN=C=S)=CC=CC=C1,false

-O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false

-C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false

-O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false

-C1(=CC(=C(O)C=C1)O)C(O)=O,false

-O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false

-C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false

-C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false

-OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false

-ClC(=CCl)Cl,false

-NC(=O)OCC,true

-C=CCl,true

-N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false

-C1(CN(CC(N1N=O)C)N=O)C,true

-N(CCN(C)C)(C)N=O,true

-C1(CN(N=O)CC(O1)C)C,true

-O1C(N(CC1C)N=O)=O,true

-CCOC(=O)N(C)N=O,true

-C1N(COC1)N=O,true

-O=C(N(CCC1=CC=CC=C1)N=O)N,true

-O=NN1CCC1,true

-F[B-](F)(F)F.[Na+],false

diff --git a/classification/hamster_carcinogenicity.json b/classification/hamster_carcinogenicity.json
deleted file mode 100644
index 8c17d9d..0000000
--- a/classification/hamster_carcinogenicity.json
+++ /dev/null
@@ -1,3 +0,0 @@
-{ "species": "Hamster",
-"endpoint": "Carcinogenicity",
-"source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html" }
diff --git a/classification/kazius.csv b/classification/kazius.csv
deleted file mode 100644
index 1a05f63..0000000
--- a/classification/kazius.csv
+++ /dev/null
@@ -1,4070 +0,0 @@
-SMILES,Mutagenicity
-COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,1
-CC1=C(C=CC=C1N=C=O)N=C=O,1
-OCCC1=C[N](N=O)C2=CC=CC=C12,1
-[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=CC(=CC=C2)Br,1
-CN(N=O)C1=CC=CC=C1,1
-CN2C1=C(C=CC=C1)C(=O)C3=C2C4=C(C=C3O)OC(C4)C5(C)CO5,1
-CS(=O)(=O)NC1=CC=C(C=C1)NC3=C2C=CC=CC2=NC4=CC=CC=C34,1
-[O-][N+](=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,1
-OC1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,1
-C[N]2C(=NC3=C1N=CC=NC1=C(C)C(=C23)C)N,1
-CSC1=C(C(=C(C(=C1)SC)N)C)N,1
-OC1=CC4=C(C=C1)C3=CC2=CC=CC=C2C=C3C5=CC=CC=C45,1
-CC(=O)C(Br)=C,1
-NCCNCCNCCN,1
-CN(C)C1=CC=C(C=C1)CCO,1
-COC4=CC(=O)C3=C2[NH]C1=CC=NC=C1C2=CN=C3C4=O,1
-N1C3C1C2=CSC=C2C4=CSC=C34,1
-CC1=C(C=C(C(=C1)N=NC2=CC=CC=C2)N)N,1
-NC3=CC2=NC1=CC(=CC=C1C=C2C=C3)N,1
-[O-][N+](=O)C3=C1CCC2=CC=CC(=C12)C=C3,1
-NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+]([O-])=O,1
-COC(=O)C1(OC1(C)C(O)C(C)C)C(N)=O,1
-CC(I)C1OCC(CO)O1,1
-CN(C)CCNC(=O)C3=C2N=C1C=CC=CC1=NC2=CC=C3,1
-CC1=C(C=C(C=C1)N)C,1
-CC1=C3C(=CC=N1)C2=CC=CC=C2[NH]3,1
-OC1CN(CCO1)N=O,1
-[O-][N+](=O)C1=C(C=CC=C1)C(Cl)=O,1
-ClCCOP(OCCCl)OCCCl,1
-COC(=O)NC2=NC1=CC=CC=C1[NH]2,1
-CCOC(=O)N(CCCC(=O)C1=CN=CC=C1)N=O,1
-C1CSCCS1,1
-NC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,1
-NNC2=C1C=CC=CC1=C(N=N2)NN,1
-C[N]3C(=NC4=CC=C2C=CC1=CC=C(O)C=C1C2=C34)C,1
-CC(=O)OC1=CC=C(C=C1)CCl,1
-NC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+]([O-])=O,1
-[O-][N+](=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O,1
-COC1=C(C=CC=C1)[N+]([O-])=O,1
-C1=CC2=C(C=C1)C4=C(C=C2)C3=NC=CC=C3C=C4,1
-OC2=C3C=CC4=CC=C(C5=C1C=CC=CC1=C(C=C2)C3=C45)[N+]([O-])=O,1
-[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)Cl)[N+]([O-])=O,1
-[O-][N+](=O)C1=C3C(=CC=C1)C2=CC=CC=C2C(O3)=O,1
-CC3=C2C1=CC=CC=C1C=CC2=C(C4=CC=CC=C34)CO,1
-CC3=C2C=CC1=CC=CC=C1C2=CC4=CC=CC=C34,1
-CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+]([O-])=O,1
-CN1CCN(CC1)C5=CC(=O)C2=C(C4=C(C(=N2)C)C3=CC=CC=C3[NH]4)C5=O,1
-CC1=C(C3=C(C=C1)C(=O)C2=C(C=CC=C2)C3=O)O,1
-CC2C1=C(C=CC(=C1)F)C3=C2C=C(C=C3)F,1
-O=NC1=CC3=C(C=C1)C2=CC=CC=C2C3,1
-OC3C1OC1C2=C4C(=C(C=C2)O)C7=C5C(=C34)C(=CC=C5C6OC6C7=O)O,1
-OC(=O)C1=CC(=C(C=C1)Cl)[N+]([O-])=O,1
-N(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=CC=C3,1
-C[N+]3=C2C=CC1OC1C2=CC=C3,1
-COC1=C(C=C(C=C1)N)N,1
-CC(=O)NC1=CC=C(C=C1)C(=O)C2OC2C3=CC=CC=C3,1
-C[N]1C(=NC2=C1C=C(C)C3=NC(=CN=C23)C4=CC=CC=C4)N,1
-[O-][N+]([O-])=C1CCCC1,1
-COC2=C1OC(=CC1=C(C=C2)N(CCCl)CCCl)[N+]([O-])=O,1
-COC3=C(C=C2N=C1C=C(C(=CC1=NC2=C3)N)OC)N,1
-C[N]2C(=NC3=NC1=CC=CC=C1C=C23)N,1
-OC5C(O)C4=C(C3=NC2=C1C=CC=CC1=CC=C2C=C3C=C4)C6OC56,1
-NC3=C2C=C1C=CC=CC1=NC2=CC=C3,1
-[O-][N+](=O)C1=CC4=C2C(=C1)CCC3=C2C(=CC(=C3)[N+]([O-])=O)CC4,1
-[O-][N+](=O)C3=CC2=NC1=CC=CC=C1N=C2C=C3,1
-CCOP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2,1
-[O-][N+](=O)C3=C2C=CC1=CC=CC4=C1C2=C(C=C3)C(=O)C4=O,1
-CC(C)S(Cl)(=O)=O,1
-CC3=C2C1=CC=CC=C1[NH]C2=CC(=N3)N,1
-ClCC(Cl)CBr,1
-CC2=C(N=C1C(=C(C=CC1=N2)N)C)C,1
-CC1=CC4=C(C=C1)C5=C2C=CC=CC2=CC6=C3C=CC=CC3=CC4=C56,1
-NC1=CC(=CC=C1)[N+]([O-])=O,1
-[O-][N+](=O)C2=C1SN=C(C1=CC=C2)Cl,1
-[O-][N+](=O)C4=C2C=CC=C3C1=CC=CC=C1C(=C23)C(=C4)[N+]([O-])=O,1
-[O-][N+](=O)C1=C(C=CC=C1)SSC(Cl)=C(Cl)Cl,1
-CN(C)CCCNC2=C1C(=CC=C(C1=NC3=CC=CC=C23)Cl)[N+]([O-])=O,1
-COC4=CC(=O)C3=C2[NH]C1=C(CCCC1)C2=C(C)N=C3C4=O,1
-CC=CC=O,1
-C[N+]2=C1C=CC(=CC1=CC3=CC=CC=C23)N,1
-CC(=O)ON(C(C)=O)C1=CC=C(C=C1)SC2=CC=CC=C2,1
-CC1C=C(C=O)C(=CC2(O)CC(C)(C)CC12)C=O,1
-C1=CC2=C(C=C1)C3=CC=C4C=CC=C5C=CC(=C2)C3=C45,1
-ClC2=C1C=CC=CC1=CC=C2,1
-C2C1=C(C=CC=C1)C3=C2C4=C(C=C3)C=CC5=C4C=CC=C5,1
-CC1=C(C=CC(=C1)N)N,1
-COC1=CC(=C(C=C1)OC)N=NC3=C2C=CC=CC2=CC=C3O,1
-CN(C)C1=CC=C(C=C1)N=NC3=C2C=CC=CC2=CC=C3,1
-COP(=O)(OC)OC,1
-ClC(Cl)C#N,1
-[O-][N+](=O)C1=CC2=C(C=C1)NCC2,1
-[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=C(C=CC=C2)F,1
-C[N]1C(=NC=C1[N+]([O-])=O)C2NC(CO)(CO)CO2,1
-COC1=C(C=CC(=C1)O)NC3=C2C=CC=CC2=NC4=CC=CC=C34,1
-COC(=O)C1=C(C=CC=C1)O,1
-O1C4C1C2=C(C=CC3=CC=CC=C23)C5=C4C=CC=C5,1
-CC1=CC(=C(C=C1)[N+]([O-])=O)[N+]([O-])=O,1
-O=C5C=C3C2=C(C=C1C=CC=CC1=C2)C4=C3C(=CC=C4)C5=O,1
-[O-][N+](=O)C1=CC=C(O1)C=CC=NN2CC(=O)NC2=O,1
-C[N]1C(=NC2=NC=C(C=C12)C3=CC=CC=C3)N,1
-BrC(=C)C=O,1
-CC(=O)NC(CSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl)C(O)=O,1
-[O-][N+](=O)C2=C1C(=CC=CC1=CC=C2)[N+]([O-])=O,1
-COC4=C1C5=C(C(OC1=C3C2C=COC2OC3=C4)=O)C(CC5)O,1
-CC(=C)C2=CC=C(C)C1=CC=C(C=O)C1=C2,1
-CC1=CC=C[N]2C1=NC3=CC=C(N)N=C23,1
-C1=CC2=C(C=C1)C3=CN=C4C=CC=C5C=CC(=C2)C3=C45,1
-COC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)[N+]([O-])=O,1
-ClCC4=CC=C3C2=C1C(=CC=CC1=CC=C2)C3=C4,1
-[O-][N+](=O)C1=CC(=C(C=C1)Cl)[N+]([O-])=O,1
-COC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N,1
-C(N1C3C1C2=C(C=CC=C2)C4=C3C=CC=C4)C5=CC=CC=C5,1
-OC1C(O)C5=C4C2=C1C=CC=C2C3=CC=CC=C3C4=C(C=C5)[N+]([O-])=O,1
-CN(C)C1=CC=C(C=C1)C=CC2=CC(C=C(C)O2)=C(C#N)C#N,1
-CCCCOCC1CO1,1
-OC(=O)C=CC1=CC(=CC=C1)[N+]([O-])=O,1
-NC(O)=NO,1
-FCC1CO1,1
-ClC(C(=O)NCC1=CC=CC=C1)C2=CC=CC=C2,1
-CC1(C)CC(O)CC(C)(C)N1O,1
-CC(=O)NC1=CC=C(C=C1)SC2=CC=CC=C2,1
-OC1=C(C=CC=C1)NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O,1
-CCC(=O)N(O)C1=CC=C(C=C1)C2=CC=CC=C2,1
-O=CC1CC(=O)C(=O)CO1,1
-C(COCC1CO1)OCC2CO2,1
-C1CN1,1
-OCC(CBr)(CBr)CBr,1
-CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CCC(C=C12)C(C)=C)C,1
-OC(=O)C1=CC=C(C=C1)C=NN4N=NC2=C([NH]C3=CC=CC=C23)C4=O,1
-ONC1=CC=C(C=C1)SC2=CC=CC=C2,1
-CC1=CC=C[N]2C1=NC3=CC=C(NO)N=C23,1
-ClC1=NC=CC=C1,1
-FC2=CC1=NC=CC=C1C=C2,1
-CN(C)CCNC(=O)C2=C1C(C3=C(C(C1=CC=C2)=O)C=CC=C3)=O,1
-NC1=CC=C(C=C1)N,1
-[O-][N+](=O)C3=CC2=C(C=C1C=CC=CC1=C2C=C3)[N+]([O-])=O,1
-[O-][N+](=O)C1=CC4=C3C(=C1[N+]([O-])=O)C2=CC=CC=C2C3=CC=C4,1
-[O-][N+](=O)C1=CC=C(C=C1)C=C,1
-CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C2=CC=CC=C2,1
-N1C5C1C3=C(C2=CC=CC=C2C4=CC=CC=C34)C6=C5C=CC=C6,1
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diff --git a/classification/kazius.json b/classification/kazius.json
deleted file mode 100644
index 4f4304e..0000000
--- a/classification/kazius.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-  "species": "Salmonella typhimurium",
-  "endpoint": "Mutagenicity",
-  "source": "http://cheminformatics.org/datasets/"
-}
diff --git a/create_prediction_models.rb b/create_prediction_models.rb
deleted file mode 100644
index 4951141..0000000
--- a/create_prediction_models.rb
+++ /dev/null
@@ -1,34 +0,0 @@
-require_relative '../lazar/lib/lazar'
-include OpenTox
-#$logger.level = Logger::DEBUG
-#Mongo::Logger.level = Logger::WARN 
-$mongo.database.drop
-$gridfs = $mongo.database.fs # recreate GridFS indexes
-
-classification_input = Dir["classification/*csv"]
-
-classification_input.each do |file|
-  p file
-  unless file.match("hamster")
-  #unless file.match("kazius")
-    p "Parsing #{file}"
-    metadata = JSON.parse(File.read(file.sub(/csv$/,"json")))
-    p metadata
-    pm = Model::PredictionModel.new(metadata)
-    p pm.class
-    p pm
-      
-    p "Parsing #{file}"
-    training_dataset = Dataset.from_csv_file file
-    p "Creating model for #{file}"
-    model = Model::LazarFminerClassification.create training_dataset
-    p "Creating crossvalidation for #{file}"
-    cv = ClassificationCrossValidation.create model
-    pm[:model_id] = model.id
-    pm[:crossvalidation_id] = cv.id
-    p pm
-    p pm.save
-  end
-end
-
-`mongodump`
diff --git a/nestec-dump/opentox/compounds.bson b/dump/opentox/compounds.bson
index 5113ac0..5113ac0 100644
--- a/nestec-dump/opentox/compounds.bson
+++ b/dump/opentox/compounds.bson
diff --git a/nestec-dump/opentox/compounds.metadata.json b/dump/opentox/compounds.metadata.json
index 5124ed0..5124ed0 100644
--- a/nestec-dump/opentox/compounds.metadata.json
+++ b/dump/opentox/compounds.metadata.json
diff --git a/nestec-dump/opentox/crossvalidations.bson b/dump/opentox/crossvalidations.bson
index 1f8fed9..1f8fed9 100644
--- a/nestec-dump/opentox/crossvalidations.bson
+++ b/dump/opentox/crossvalidations.bson
diff --git a/nestec-dump/opentox/crossvalidations.metadata.json b/dump/opentox/crossvalidations.metadata.json
index 28ea62c..28ea62c 100644
--- a/nestec-dump/opentox/crossvalidations.metadata.json
+++ b/dump/opentox/crossvalidations.metadata.json
diff --git a/nestec-dump/opentox/datasets.bson b/dump/opentox/datasets.bson
index 2b09726..2b09726 100644
--- a/nestec-dump/opentox/datasets.bson
+++ b/dump/opentox/datasets.bson
diff --git a/nestec-dump/opentox/datasets.metadata.json b/dump/opentox/datasets.metadata.json
index bf07377..bf07377 100644
--- a/nestec-dump/opentox/datasets.metadata.json
+++ b/dump/opentox/datasets.metadata.json
diff --git a/nestec-dump/opentox/features.bson b/dump/opentox/features.bson
index e0db5b3..e0db5b3 100644
--- a/nestec-dump/opentox/features.bson
+++ b/dump/opentox/features.bson
diff --git a/nestec-dump/opentox/features.metadata.json b/dump/opentox/features.metadata.json
index 0b7e898..0b7e898 100644
--- a/nestec-dump/opentox/features.metadata.json
+++ b/dump/opentox/features.metadata.json
diff --git a/nestec-dump/opentox/fs.chunks.bson b/dump/opentox/fs.chunks.bson
index 0179808..0179808 100644
--- a/nestec-dump/opentox/fs.chunks.bson
+++ b/dump/opentox/fs.chunks.bson
diff --git a/nestec-dump/opentox/fs.chunks.metadata.json b/dump/opentox/fs.chunks.metadata.json
index a3d2a64..a3d2a64 100644
--- a/nestec-dump/opentox/fs.chunks.metadata.json
+++ b/dump/opentox/fs.chunks.metadata.json
diff --git a/nestec-dump/opentox/fs.files.bson b/dump/opentox/fs.files.bson
index 4933e2a..4933e2a 100644
--- a/nestec-dump/opentox/fs.files.bson
+++ b/dump/opentox/fs.files.bson
diff --git a/nestec-dump/opentox/fs.files.metadata.json b/dump/opentox/fs.files.metadata.json
index 57291db..57291db 100644
--- a/nestec-dump/opentox/fs.files.metadata.json
+++ b/dump/opentox/fs.files.metadata.json
diff --git a/nestec-dump/opentox/models.bson b/dump/opentox/models.bson
index 12134e9..12134e9 100644
--- a/nestec-dump/opentox/models.bson
+++ b/dump/opentox/models.bson
diff --git a/nestec-dump/opentox/models.metadata.json b/dump/opentox/models.metadata.json
index 41bc352..41bc352 100644
--- a/nestec-dump/opentox/models.metadata.json
+++ b/dump/opentox/models.metadata.json
diff --git a/nestec-dump/opentox/open_tox_model_predictions.bson b/dump/opentox/open_tox_model_predictions.bson
index 896b63a..de3e150 100644
--- a/nestec-dump/opentox/open_tox_model_predictions.bson
+++ b/dump/opentox/open_tox_model_predictions.bson
diff --git a/nestec-dump/opentox/open_tox_model_predictions.metadata.json b/dump/opentox/open_tox_model_predictions.metadata.json
index 277d417..277d417 100644
--- a/nestec-dump/opentox/open_tox_model_predictions.metadata.json
+++ b/dump/opentox/open_tox_model_predictions.metadata.json
diff --git a/nestec-dump/opentox/system.indexes.bson b/dump/opentox/system.indexes.bson
index 4ce93c8..4ce93c8 100644
--- a/nestec-dump/opentox/system.indexes.bson
+++ b/dump/opentox/system.indexes.bson
diff --git a/nestec-dump/opentox/validations.bson b/dump/opentox/validations.bson
index ea2fadf..ea2fadf 100644
--- a/nestec-dump/opentox/validations.bson
+++ b/dump/opentox/validations.bson
diff --git a/nestec-dump/opentox/validations.metadata.json b/dump/opentox/validations.metadata.json
index 39a7065..39a7065 100644
--- a/nestec-dump/opentox/validations.metadata.json
+++ b/dump/opentox/validations.metadata.json
diff --git a/regression/EPAFHM.csv b/regression/EPAFHM.csv
deleted file mode 100644
index 9092abc..0000000
--- a/regression/EPAFHM.csv
+++ /dev/null
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diff --git a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
deleted file mode 100644
index 7bfe9e8..0000000
--- a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
+++ /dev/null
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diff --git a/regression/NOAEL-LOAEL_dv.xlsx b/regression/NOAEL-LOAEL_dv.xlsx
new file mode 100644
index 0000000..34361cf
--- /dev/null
+++ b/regression/NOAEL-LOAEL_dv.xlsx
diff --git a/regression/NOAEL-LOAEL_elena_email_20150306.xlsx b/regression/NOAEL-LOAEL_elena_email_20150306.xlsx
new file mode 100644
index 0000000..be6065a
--- /dev/null
+++ b/regression/NOAEL-LOAEL_elena_email_20150306.xlsx
diff --git a/regression/swissMouse_chron_LOAEL.csv b/regression/swissMouse_chron_LOAEL.csv
new file mode 100644
index 0000000..9c4ae75
--- /dev/null
+++ b/regression/swissMouse_chron_LOAEL.csv
@@ -0,0 +1,394 @@
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diff --git a/regression/swissMultigen_LOAEL.csv b/regression/swissMultigen_LOAEL.csv
new file mode 100644
index 0000000..0036338
--- /dev/null
+++ b/regression/swissMultigen_LOAEL.csv
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diff --git a/regression/swissRat_chron_LOAEL.csv b/regression/swissRat_chron_LOAEL.csv
new file mode 100644
index 0000000..832aa06
--- /dev/null
+++ b/regression/swissRat_chron_LOAEL.csv
@@ -0,0 +1,494 @@
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