re-init

author: gebele <gebele@in-silico.ch> 2017-02-07 14:05:17 +0000
committer: gebele <gebele@in-silico.ch> 2017-02-07 14:05:17 +0000
commit: d8b69f89bf99a62aa15a2b828b63fe4ccfd8e9ad (patch)
tree: 28cf8bd689ba43d012cf678fde34ebeafdddf589 /regression
16 files changed, 6581 insertions, 0 deletions
diff --git a/regression/EPAFHM.csv b/regression/EPAFHM.csv
new file mode 100644
index 0000000..9092abc
--- /dev/null
+++ b/regression/EPAFHM.csv
@@ -0,0 +1,618 @@
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diff --git a/regression/EPAFHM.json b/regression/EPAFHM.json
new file mode 100644
index 0000000..9090f0f
--- /dev/null
+++ b/regression/EPAFHM.json
@@ -0,0 +1,5 @@
+{ "species": "Fathead minnow",
+  "endpoint": "Acute toxicity",
+  "source": "http://www.epa.gov/comptox/dsstox/sdf_epafhm.html",
+  "unit": "mmol"
+}
diff --git a/regression/EPAFHM_log10.csv b/regression/EPAFHM_log10.csv
new file mode 100644
index 0000000..9294f24
--- /dev/null
+++ b/regression/EPAFHM_log10.csv
@@ -0,0 +1,581 @@
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diff --git a/regression/EPAFHM_log10.json b/regression/EPAFHM_log10.json
new file mode 100644
index 0000000..9090f0f
--- /dev/null
+++ b/regression/EPAFHM_log10.json
@@ -0,0 +1,5 @@
+{ "species": "Fathead minnow",
+  "endpoint": "Acute toxicity",
+  "source": "http://www.epa.gov/comptox/dsstox/sdf_epafhm.html",
+  "unit": "mmol"
+}
diff --git a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
new file mode 100644
index 0000000..7bfe9e8
--- /dev/null
+++ b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
@@ -0,0 +1,1217 @@
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diff --git a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.json b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.json
new file mode 100644
index 0000000..accbe49
--- /dev/null
+++ b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.json
@@ -0,0 +1,5 @@
+{ "species": "Human",
+  "endpoint": "Maximum Recommended Daily Dose",
+  "source": "http://www.epa.gov/comptox/dsstox/sdf_fdamdd.html",
+  "unit": "mmol/kg-bw/day"
+}
diff --git a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.csv b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.csv
new file mode 100644
index 0000000..198f680
--- /dev/null
+++ b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.csv
@@ -0,0 +1,1217 @@
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diff --git a/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.json b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.json
new file mode 100644
index 0000000..accbe49
--- /dev/null
+++ b/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.json
@@ -0,0 +1,5 @@
+{ "species": "Human",
+  "endpoint": "Maximum Recommended Daily Dose",
+  "source": "http://www.epa.gov/comptox/dsstox/sdf_fdamdd.html",
+  "unit": "mmol/kg-bw/day"
+}
diff --git a/regression/daphnia_magna.csv b/regression/daphnia_magna.csv
new file mode 100644
index 0000000..c5a4866
--- /dev/null
+++ b/regression/daphnia_magna.csv
@@ -0,0 +1,547 @@
+SMILES,LC50[mol/L]
+BrC(Br)Br,0.00018197008586099826
+BrC=C(Br)Br,4.677351412871981e-05
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,9.571940712948441e-08
+Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,1.892343618644976e-07
+Brc1ccc(cc1)Oc1ccccc1,1.0495424286523221e-06
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+C=Cc1ccccc1,0.00029308932452503213
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+[O-][N+](=O)c1ccccc1Cl,0.00022908676527677723
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+c1ccc(cc1)NNc1ccccc1,2.2335722228305327e-05
+c1ccc2c(c1)Oc1c(C2)cccc1,0.00011142945335917303
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diff --git a/regression/daphnia_magna.json b/regression/daphnia_magna.json
new file mode 100644
index 0000000..ff1a7bf
--- /dev/null
+++ b/regression/daphnia_magna.json
@@ -0,0 +1,4 @@
+{ "species": "Daphnia magna",
+  "endpoint": "Acute toxicity",
+  "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm"
+}
diff --git a/regression/daphnia_magna_log10.csv b/regression/daphnia_magna_log10.csv
new file mode 100644
index 0000000..89d223a
--- /dev/null
+++ b/regression/daphnia_magna_log10.csv
@@ -0,0 +1,547 @@
+SMILES,-log10(LC50[mol/L])
+BrC(Br)Br,3.740
+BrC=C(Br)Br,4.330
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,7.019
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diff --git a/regression/daphnia_magna_log10.json b/regression/daphnia_magna_log10.json
new file mode 100644
index 0000000..ff1a7bf
--- /dev/null
+++ b/regression/daphnia_magna_log10.json
@@ -0,0 +1,4 @@
+{ "species": "Daphnia magna",
+  "endpoint": "Acute toxicity",
+  "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm"
+}
diff --git a/regression/fathead_minnow.csv b/regression/fathead_minnow.csv
new file mode 100644
index 0000000..6c1b422
--- /dev/null
+++ b/regression/fathead_minnow.csv
@@ -0,0 +1,909 @@
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diff --git a/regression/fathead_minnow.json b/regression/fathead_minnow.json
new file mode 100644
index 0000000..342dd96
--- /dev/null
+++ b/regression/fathead_minnow.json
@@ -0,0 +1,4 @@
+{ "species": "Fathead minnow",
+  "endpoint": "Acute toxicity",
+  "source": "http://michem.disat.unimib.it/chm/download/toxicityfish.htm"
+}
diff --git a/regression/fathead_minnow_log10.csv b/regression/fathead_minnow_log10.csv
new file mode 100644
index 0000000..3a03819
--- /dev/null
+++ b/regression/fathead_minnow_log10.csv
@@ -0,0 +1,909 @@
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+O=CC=Cc1ccc(cc1)N(C)C,4.473
+O=S(Cc1ccccc1)Cc1ccccc1,3.459
+CC(=O)Nc1cccc(c1)O,2.126
+OCCN1CCOCC1,1.680
+ClCc1ccc(cc1)CCl,6.652
+Cc1ccc(o1)C,3.131
+Nc1cc(Cl)cc(c1)Cl,4.620
+OC(=O)C[n+]1ccccc1,3.030
+OCCCCl,2.072
+ClCCCCCCl,3.746
+Clc1c(N(=O)=O)c(Cl)cc(c1N(=O)=O)Cl,6.087
+CCCCCCCBr,5.086
+CCCSSCCC,4.759
+N#CCCCCCCC#N,2.412
+CNC(=O)Oc1cccc2c1cccc2,4.446
+BrC(C(=O)O)Br,3.499
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,3.327
+Clc1c(Cl)ccc(c1Cl)Cl,5.361
+Nc1ccc(c(c1Cl)Cl)Cl,4.737
+O=Cc1cc(Cl)ccc1O,5.308
+Clc1cc(Cl)c(cc1N)Cl,5.001
+O=Cc1cc(ccc1Cl)N(=O)=O,4.672
+Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)N,4.181
+CCO,0.534
+O=C1c2ccccc2C(=O)c2c1c(Nc1ccccc1)cc(c2N)S(=O)(=O)O,4.540
+CCCc1ccc(cc1)O,4.093
+Clc1cccc(c1)NC(=O)c1cccc(c1O)N(=O)=O,6.077
+CN1CCCC1c1cccnc1,4.132
+NC(=O)c1ccccc1O,3.133
+O=Cc1c(F)c(F)c(c(c1F)F)F,5.251
+Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],4.399
+N#Cc1c(C)cccc1Cl,4.002
+CCCCCC=O,3.757
+Oc1cccnc1Br,2.569
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,4.828
+Oc1cccnc1Cl,2.319
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,4.706
+O=Cc1ccc(cc1)Oc1ccccc1,4.632
+CC(O)C,0.778
+CC(=O)C,0.855
+CS(=O)C,0.361
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,5.242
+OC(=O)CS,3.487
+O=CN(C)C,0.841
+ClC(C(=O)N)Cl,2.725
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,8.604
+CCN(C(=O)C)CC,1.885
+C#CCN(CC#C)CC#C,2.647
+CCCCCCC(N)C,4.396
+O=N(=O)OCCOCCON(=O)=O,2.601
+CCCCCCCCC(=O)C,4.510
+CCCCCOCCCCC,4.703
+Cc1cocn1,1.777
+Cc1ncc[nH]1,2.458
+CCOC(CN(CC(OCC)OCC)C)OCC,2.618
+[O-]S(=O)(=O)c1ccc[n+](c1)Cc1ccccc1,2.015
+O=Cc1cccc(c1)Oc1ccc(cc1)C(C)(C)C,5.842
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,7.287
+CC(=CC1C(C1(C)C)C(=O)OCc1ccc(cc1C)C)C,6.665
+CCC(=O)c1ccc(cc1)N,3.009
+Cc1ccc(c(c1)O)N(=O)=O,3.513
+O=C1C2CC3CC1CC(C2)C3,3.393
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,9.354
+O=N(=O)c1ccc(c(c1N)N(=O)=O)C,4.208
+CCCCCCC1CCC(=O)O1,3.976
+COc1cc(OC)cc(c1C=O)O,4.832
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,4.404
+CCCO,1.121
+CCCCO,1.589
+CCCCCO,2.217
+c1ccccc1,3.502
+CC(Cl)(Cl)Cl,3.402
+CCCC(C1(CC)C(=O)NC(=NC1=O)S)C,4.004
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C,6.040
+Cc1c(NC=O)cccc1Cl,3.561
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,7.607
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,4.862
+NCCCN1CCN(CC1)CCCN,1.810
+C=CC(CCC=C(CCC=C(C)C)C)(O)C,5.192
+ClCCN1CCCC1,3.046
+CCCCCCCCCCCN,5.912
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,4.593
+Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C,6.634
+CCCCC(C#C)O,4.804
+CCN,2.300
+CC#N,1.399
+CC=O,3.076
+O1CC1,2.720
+ClC(=C)Cl,2.856
+CC(=O)Cl,3.272
+C[N+](C)(C)C,2.375
+CC(O)(C)C,1.063
+OCC(F)(F)F,2.925
+CC(=O)C(C)(C)C,3.061
+OC(=O)C(Cl)(Cl)C,2.693
+COP(=S)(OC)S,3.828
+ClC(C(Cl)(Cl)Cl)Cl,4.440
+OC(=O)C(Cl)(Cl)Cl,1.911
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,7.017
+ClC(C=C)CCl,4.184
+CCCCN(C=O)CCCC,3.246
+CC#CCO,3.841
+CC(=CC=C(C)C)C,4.465
+NC12CC3CC(C2)CC(C1)C3,3.782
+N#Cc1c(C)cc(nc1O)C,2.975
+ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,7.591
+O=C1NC(=O)C(N1)(C)C,0.890
+C1=CC2C(C1)C1C=CC2C1,3.407
+CCC(CC)(O)C,2.182
+CC(C#C)(CC)O,1.906
+COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC,4.422
+Fc1c(N)c(F)c(c(c1F)F)F,3.693
+CC1=CCC2CC1C2(C)C,5.689
+C#CC1(O)CCCCC1,2.686
+CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC,4.691
+CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,4.551
+CC1=CC(=O)CC(C1)(C)C,2.737
+C=CC(=C)C,2.953
+OCC(C)C,1.691
+ClCC(Cl)C,2.928
+NCC(N)C,1.817
+CCC(O)C,1.305
+CCC(=O)C,1.352
+CC(CN)O,1.474
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.160
+ClCC(Cl)Cl,3.213
+ClC=C(Cl)Cl,3.470
+NC(=O)C=C,2.766
+COC(=O)C,2.269
+ClC(C(Cl)Cl)Cl,3.916
+CC(=O)C=CC1=C(C)CCCC1(C)C,4.577
+CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C,5.440
+O=P(c1ccccc1)(c1ccccc1)c1ccccc1,3.715
+O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl,5.950
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.691
+CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,5.264
+CCC(c1ccc(cc1)O)(C)C,4.810
+CC1(N)CCC(CC1)C(N)(C)C,3.416
+O=CC(Cc1ccc(cc1)C(C)(C)C)C,4.611
+COC(=O)C(=C)C,2.495
+CN=C1C=CC(C=C1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,6.923
+ClC(c1c(Cl)cccc1Cl)Cl,5.372
+COP(=O)(OC)O,3.845
+OCCOC(=O)C=C,4.384
+CCCCCC(C#C)O,5.485
+CCCCCCCC(=O)C,3.971
+ClC1CCCCC1Cl,3.920
+c1cc2cccc3c2c(c1)CC3,4.984
+Cc1c[nH]c2c1cccc2,4.171
+COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,7.849
+Oc1ccc(cc1)Oc1ccccc1,4.578
+CCNc1nc(NC(C)C)nc(n1)SC,4.377
+O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1,6.600
+CCOC(=O)c1ccccc1C(=O)OCC,4.116
+CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,5.490
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,5.367
+O=CC=C1N(C)c2c(C1(C)C)cccc2,4.711
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.224
+O=N(=O)c1cccc2c1cccc2,4.284
+c1ccc2c(c1)[nH]c1c2cccc1,5.292
+CC(=C)C(=O)OCCO,2.758
+COP(=O)OC,2.689
+O=C(c1ccccc1O)Nc1ccccc1,4.732
+Clc1c(Cl)cccc1Cl,4.890
+ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,6.416
+OC1COC(C(C1O)O)O,0.600
+CCOC(=O)C(C(C(=O)OCC)O)O,2.501
+Brc1cscc1,4.421
+O=Cc1ccc(cc1Cl)Cl,4.988
+Clc1cc(Cl)c(c(c1)Cl)O,4.499
+NC(=O)c1ccccc1N,2.537
+O=N(=O)c1ccccc1C,3.568
+O=N(=O)c1ccccc1Cl,3.731
+O=N(=O)c1ccccc1O,2.939
+CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,6.236
+c1ccc(cc1)SSc1ccccc1,6.298
+CCOC(=O)c1cccc(c1)N,3.522
+Clc1ccc(c(c1Cl)N)Cl,4.730
+Cc1ccc(c(c1)N(=O)=O)N,3.789
+Cc1ccc(c(c1)O)C(C)C,4.672
+O=Cc1ccccc1Cl,4.750
+O=Cc1ccccc1O,4.725
+Cc1cccc2c1cccc2,4.199
+Clc1cccc2c1cccc2,4.849
+Oc1cccc2c1cccc2,4.538
+Oc1ccccc1c1ccccc1,4.507
+O=Cc1cc(Br)cc(c1O)Br,5.518
+OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,4.668
+c1ccc2c(c1)cccc2,4.322
+c1ccc2c(c1)nccc2,3.448
+COc1ccccc1N(=O)=O,2.904
+CCN(C1CCCCC1)CC,3.861
+CCN(c1ccccc1)CC,3.959
+OCCN(c1cccc(c1)C)CC,3.530
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.107
+c1ccc(cc1)c1ccccc1,4.809
+Oc1ccc(cc1)c1ccccc1,4.440
+OC(C(F)(F)F)C(F)(F)F,2.838
+C=CCC(C=C)O,3.411
+OCCC#C,3.288
+CCOC(=O)c1ccccc1,4.247
+O=C(c1ccccc1)CC(=O)C,5.169
+CC(=O)c1cccn1C,2.895
+Clc1cc(Cl)c(c(c1Cl)O)Cl,5.348
+ClCC(=O)c1ccc(cc1)Cl,4.208
+c1ccc(cc1)c1ccncc1,3.984
+CCOC(=O)c1ccc(cc1)N,3.665
+O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,4.561
+ON=Cc1ccccc1O,4.628
+OC(=O)COc1ccc(cc1Cl)Cl,2.839
+OC(=O)CCCOc1ccc(cc1C)Cl,4.262
+OC(=O)CCCOc1ccc(cc1Cl)Cl,4.141
+CCP(=S)(Sc1ccccc1)OCC,5.354
+O=S(c1ccccc1)c1ccccc1,3.365
+O=Cc1ccc(cc1O)O,4.023
+c1ccc2c(c1)scn2,3.325
+Cc1ccccc1C,3.811
+Cc1ccccc1O,3.897
+Cc1ccccc1Cl,4.230
+Clc1ccccc1Cl,4.194
+Nc1ccccc1Cl,4.353
+Cc1ccccc1F,3.753
+Cc1ccccc1N,3.120
+Oc1ccccc1Cl,3.995
+Cc1ccc(c(c1)C)C,4.192
+Oc1ccc(c(c1)C)C,3.920
+Clc1ccc(c(c1)Cl)C,4.540
+Cc1ccc(c(c1)Cl)Cl,4.743
+Nc1ccc(c(c1)Cl)Cl,4.332
+Nc1ccc(c(c1)N)C,1.935
+Clc1ccc(c(c1)N)Cl,4.989
+Clc1cc(Cl)c(cc1Cl)Cl,5.815
+Clc1cc(Cl)c(cc1O)Cl,5.192
+c1ccc(cc1)c1ccc(o1)c1ccccc1,6.644
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,3.698
+C=CCOC(=O)C(=C)C,5.105
+O1CC1c1ccccc1,4.050
+OCC(CBr)Br,3.487
+CC(C=O)CC,3.937
+ClCC(CCl)Cl,3.408
+CCC(=O)CC,1.748
+CC(=NO)CC,2.014
+OCCN(C(C)C)C(C)C,2.859
+O=N(=O)c1ccc(c(c1)N(=O)=O)N,4.084
+Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,5.939
+C=CCc1ccc(c(c1)OC)O,3.835
+O=Cc1ccco1,3.660
+O=Cc1cccs1,3.460
+Nc1cccc(c1)C(F)(F)F,3.769
+CC(c1ccc(cc1)O)(C)C,4.463
+CC(c1ccccc1)C,4.279
+CC(=O)c1ccccc1,2.870
+ClC(=O)c1ccccc1,3.615
+O=N(=O)c1ccccc1,3.022
+COc1c(N(=O)=O)c(C=O)cc(c1O)Br,3.575
+Nc1cccc(c1)C(=O)C,2.550
+Cc1cccc(c1)N(=O)=O,3.660
+O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,5.303
+O=N(=O)c1ccc(c(c1)C)N,3.242
+O=N(=O)c1ccc(c(c1)N)C,3.345
+O=Cc1cccc(c1)N(=O)=O,4.416
+O=N(=O)c1cccc(c1)N(=O)=O,4.239
+CC1=CC=C(CC1)C(C)C,4.638
+Cc1ccc(cc1)N(C)C,3.415
+Cc1ccc(cc1)N(=O)=O,3.441
+CC(COC(=O)C=C)O,4.590
+CC(=O)O,2.661
+CCOC(=O)C=CC(=O)OCC,4.282
+CC1CCC(C(C1)O)C(C)C,3.919
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.350
+CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C,5.749
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.916
+CC(C(Cl)(Cl)Cl)(O)C,3.130
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,6.683
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,8.433
+BrC1C(=O)C2(C(C1CC2)(C)C)C,3.529
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.093
+OCCC=CCC,2.494
+C[N+](c1ccccc1)(C)C,3.017
+c12c(cc(Cl)cc1)OC(=O)N2CSP(=S)(OCC)OCC,6.238
+C1(=O)C=CSN1CCCCCCCC,6.183
+C1(=O)C(Br)=C(C)NC(=O)N1C(C)CC,3.152
+C12C(=O)c3c(C(=O)C=1SC(C#N)=C(C#N)S2)cccc3,6.254
+C1(=O)N(C2CCCCC2)C(=O)N(C)C(N(C)C)=N1,2.964
+C1(=O)c2c(cccc2)OC(c2ccccc2)=C1,4.803
+CN1c2ncn(C)c2C(=O)N(C)C1=O,3.109
+c1(C2C(=O)C(c3cc(C(F)(F)F)ccc3)=CN(C)C=2)ccccc1,4.040
+C1(O)c2c(cccc2)OC(=O)C=1CC1C(=O)Oc2c(C=1O)cccc2,4.818
+C1(=O)c2c(cccc2)N=NN1CSP(=S)(OC)OC,5.317
+C1(=O)C(Cl)=C(SCc2ccc(C(C)(C)C)cc2)C=NN1C(C)(C)C,8.201
diff --git a/regression/fathead_minnow_log10.json b/regression/fathead_minnow_log10.json
new file mode 100644
index 0000000..342dd96
--- /dev/null
+++ b/regression/fathead_minnow_log10.json
@@ -0,0 +1,4 @@
+{ "species": "Fathead minnow",
+  "endpoint": "Acute toxicity",
+  "source": "http://michem.disat.unimib.it/chm/download/toxicityfish.htm"
+}
author	gebele <gebele@in-silico.ch>	2017-02-07 14:05:17 +0000
committer	gebele <gebele@in-silico.ch>	2017-02-07 14:05:17 +0000
commit	d8b69f89bf99a62aa15a2b828b63fe4ccfd8e9ad (patch)
tree	28cf8bd689ba43d012cf678fde34ebeafdddf589 /regression