added daphnia converted to mmol

3 files changed, 553 insertions, 1 deletions

diff --git a/regression/daphnia_magna.csv b/regression/daphnia_magna.csv
index c5a4866..af328b4 100644
--- a/regression/daphnia_magna.csv
+++ b/regression/daphnia_magna.csv
@@ -1,4 +1,4 @@
-SMILES,LC50[mol/L]
+SMILES,-log[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
diff --git a/regression/daphnia_magna_mmol_log10.csv b/regression/daphnia_magna_mmol_log10.csv
new file mode 100644
index 0000000..642d450
--- /dev/null
+++ b/regression/daphnia_magna_mmol_log10.csv
@@ -0,0 +1,547 @@
+SMILES,-log[LC50_mmol/L]
+BrC(Br)Br,-2.999818029914139
+BrC=C(Br)Br,-2.9999532264858715
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,-2.999999904280593
+Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,-2.999999810765638
+Brc1ccc(cc1)Oc1ccccc1,-2.9999989504575715
+C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,-2.9999991370214523
+C/C=C/c1ccc(cc1)OC,-2.9999999539743425
+C1=CC2C(C1)C1C=CC2C1,-2.9999205671765274
+C1CCC=CC1,-2.9998854487058555
+C1CCCC1,-2.9998447612990042
+C1CCCCC1,-2.9999542911810386
+C1CCCNC1,-2.999882510244506
+C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,-2.9999999574401586
+C=CC#N,-2.9998340413092563
+C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,-2.9999227319414903
+C=Cc1ccccc1,-2.999706910675475
+CBr,-2.999976665419377
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,-2.9999999797231727
+CC(=O)C,-2.787675553799978
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+CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-2.9974472986973386
+CC(C1OCC=CCO1)C,-2.99465435640603
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+CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,-2.9999997095977347
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+CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,-2.999999623296201
+CC(Cc1ccc(cc1)C(C(=O)O)C)C,-2.9999558429552646
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,-2.9999980989217203
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,-2.99999209321372
+CC(Cl)(Cl)Cl,-2.999808574407498
+CC(Cl)(Cl)F,-2.9997351499861393
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,-2.999999651662685
+CC(NC(C)C)C,-2.995553687325309
+CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-2.9988984606904587
+CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,-2.9999963692194522
+CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,-2.9999854788838243
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+Cc1ccccc1,-2.9990045945826482
+Cc1ccccc1N,-2.999995124715099
+ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-2.9999969309780115
+ClCC(Cl)Cl,-2.9996778931208716
+ClCCCCl,-2.9975339606627656
+ClCCOCCCl,-2.998332752787449
+ClCCl,-2.9978071950646497
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-2.9999959168061365
+Clc1c(N)cc(c(c1Cl)Cl)Cl,-2.999997239422144
+Clc1c(O)cc(c(c1Cl)Cl)Cl,-2.9999982621991714
+Clc1cc(Cl)c(c(c1Cl)O)Cl,-2.9999975452910843
+Clc1cc(Cl)c(cc1C)Cl,-2.9999971816170685
+Clc1ccc(c(c1)[N+](=O)[O-])Cl,-2.9999438952023967
+Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,-2.999999969025807
+Clc1ccc(c(c1)c1ccccc1Cl)Cl,-2.9999997862037913
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,-2.9999904500741397
+Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,-2.9999848991984583
+Clc1ccccc1c1ccccc1,-2.9999962155741526
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,-2.9999993834049983
+NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],-2.9998551228146457
+Nc1ccc(c(c1)Cl)Cl,-2.999996344052084
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,-2.999995840893895
+Nc1cccc(c1)Cl,-2.9999992201698893
+Nc1ccccc1Cl,-2.99999354345771
+NC1=NC(=S)c2nc[nH]c2N1,-2.999901372051437
+O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,-2.99997082572986
+O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,-2.9999999931451176
+O=C1CCCN1C,-2.999987583476924
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,-2.9999049395206345
+O=C1NCC(O1)COc1cc(C)cc(c1)C,-2.999661155843861
+O=Cc1ccccc1O,-2.9999654856260665
+OC(=O)/C=C\C(=O)O,-2.998278131425014
+OC(=O)C(Oc1ccc(cc1)Cl)(C)C,-2.9996642623857572
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,-2.9992111398823815
+OC(=O)CNCP(=O)(O)O,-2.9998764052566558
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-2.999924316710498
+OCCCl,-2.9973636686141747
+OCCN(C)C,-2.9989009941605675
+OCCOCCOCCO,-2.6532631495474686
+Oc1c(Cl)cc(c(c1Cl)Cl)Cl,-2.999999223752883
+Oc1cc(Cl)c(c(c1)Cl)Cl,-2.999996540606222
+S=C(Nc1ccccc1)Nc1ccccc1,-2.99970555783662
+S=C1SSC2=NCCN12,-2.999998803259469
+[O-][N+](=O)c1ccccc1Cl,-2.9997709132347232
+c1cc2ccc3c4c2c(c1)ccc4ccc3,-2.999999328571147
+c1ccc(cc1)NNc1ccccc1,-2.999977664277772
+c1ccc2c(c1)Oc1c(C2)cccc1,-2.999888570546641
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,-2.9999993960513707
+c1ccc2c(c1)oc1c2cccc1,-2.9999898842054575
+c1ccccc1,-2.996688688785174
diff --git a/regression/daphnia_magna_mmol_log10.json b/regression/daphnia_magna_mmol_log10.json
new file mode 100644
index 0000000..76dbda7
--- /dev/null
+++ b/regression/daphnia_magna_mmol_log10.json
@@ -0,0 +1,5 @@
+{ "species": "Daphnia magna",
+  "endpoint": "Acute toxicity",
+  "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm",
+  "unit": "mmol/L"
+}