finaly fixed the daphnia dataset mol to mmol -log10 conversion

2 files changed, 547 insertions, 547 deletions

diff --git a/regression/daphnia_magna.csv b/regression/daphnia_magna.csv
index af328b4..3a444d6 100644
--- a/regression/daphnia_magna.csv
+++ b/regression/daphnia_magna.csv
@@ -1,4 +1,4 @@
-SMILES,-log[LC50_mol/L]
+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
diff --git a/regression/daphnia_magna_mmol_log10.csv b/regression/daphnia_magna_mmol_log10.csv
index 642d450..8613927 100644
--- a/regression/daphnia_magna_mmol_log10.csv
+++ b/regression/daphnia_magna_mmol_log10.csv
@@ -1,547 +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
-CC(=O)CC(=O)C,-2.999524664774057
-CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-2.9988908251847377
-CC(=O)Nc1ccc(cc1)O,-2.9999391864998723
-CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-2.9974472986973386
-CC(C1OCC=CCO1)C,-2.99465435640603
-CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,-2.9999989035218038
-CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,-2.9999997095977347
-CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,-2.9999999205671766
-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
-CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,-2.999999861324417
-CC(c1ccc(cc1)O)(CC(C)(C)C)C,-2.9999995634841676
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,-2.999949996546502
-CC(c1ccccc1)C,-2.9998309559068357
-CCc1ccccc1N,-2.9999337783496296
-CC1=CC(=O)CC(C1)(C)C,-2.9991310395707136
-CC1=CC=C(CC1)C(C)C,-2.999986416865534
-CC1=CCC(CC1)C(=C)C,-2.9999957635703396
-CC1=CCC2CC1C2(C)C,-2.9996993923697373
-CC=O,-2.7181617068735546
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,-2.99998068031683
-CCC(=O)O,-2.999323917024608
-CCC(C(CO)C)O,-2.939744041392564
-CCC(Cl)Cl,-2.999766116276134
-CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,-2.999811635091051
-CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,-2.999999
-CCC(c1ccccc1OC(=O)NC)C,-2.9999995213699076
-CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-2.9937049381714282
-CCC=O,-2.998468912538318
-CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,-2.999848294963254
-CCCC(=O)O,-2.999308169029081
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,-2.9999809453928203
-CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,-2.9999535484724777
-CCCCC,-2.9998651037117408
-CCCCC(=O)O,-2.999561469302225
-CCCCC(C(=O)O)CC,-2.9991682362288974
-CCCCC(CO)CC,-2.9992326385106383
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-2.9999982176212328
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-2.9999718161706874
-CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,-2.9999995860003255
-CCCCCC,-2.9999542911810386
-CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,-2.999985874624554
-CCCCCCCCCc1ccc(cc1)O,-2.9999991370214523
-CCCCCCCCc1ccc(cc1)O,-2.9999995634841676
-CCCCCCCCn1sccc1=O,-2.9999991566652424
-CCCCCCCO,-2.9994057078413845
-CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-2.997634080302514
-CCCCN(C(=O)SCCC)CC,-2.9999664262385757
-CCCCN=C=S,-2.9999962760829373
-CCCCNC(=O)OCC#CI,-2.999999858094248
-CCCCNC(=S)N,-2.999858746245538
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,-2.999986756584648
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-2.99999354345771
-CCCCOCCCC,-2.999800473768503
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,-2.9999948831816448
-CCCCOP(=O)(Oc1ccccc1)OCCCC,-2.9999990921794697
-CCCCc1ccccc1,-2.999997168608004
-CCCN(C(=O)SCC)CCC,-2.9999753396066278
-CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,-2.9999993513655667
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,-2.9999994245600625
-CCCO,-2.883855138615966
-CCCOC(=O)NCCCN(C)C,-2.9994376586748097
-CCCS,-2.999999209321372
-CCCSP(=O)(SCCC)OCC,-2.9999997363668616
-CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,-2.9999999096350525
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,-2.999999999275564
-CCN=C=S,-2.999995079604643
-CCNC(=S)NCC,-2.9985478883824124
-CCNC(=S)Nc1ccccc1,-2.9995543437516026
-CCNc1nc(NCC)nc(n1)Cl,-2.999533340619686
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,-2.999999642727162
-CCO,-2.742960421723114
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,-2.9999906674569923
-CCOC(=O)CC,-2.9985106389222893
-CCOC(=O)CC(=O)OCC,-2.9987381724654094
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-2.999999995522867
-CCOC(=O)c1ccccc1C(=O)OCC,-2.9997505405273057
-CCOC(=O)c1ocnc1C,-2.9978521695258693
-CCOCC,-2.9813791286333715
-CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,-2.99999999927723
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-2.9999996385901375
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,-2.999999997271022
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,-2.999999992920542
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,-2.9999999985842063
-CCOP(=S)(SCSC(C)(C)C)OCC,-2.9999999937913095
-CCOc1cc(ccc1C(=O)OC)NC(=O)C,-2.9991527725858593
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,-2.9999907955042824
-CCP(=S)(Sc1ccccc1)OCC,-2.999999967114837
-CCS,-2.999997258425828
-CCSC(=O)N1CCCCCC1,-2.9999634405208386
-CCSCSP(=S)(OCC)OCC,-2.9999999255268026
-CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,-2.999471554748225
-CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,-2.999839675460931
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,-2.999974996546383
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-2.9999506826196045
-CCc1ccc(cc1)N,-2.999999258689759
-CCc1ccc(nc1)C,-2.999669630458963
-CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,-2.999976665419377
-CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-2.9996301718202196
-CN(C(=O)N(C)C)C,-2.974938907469679
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,-2.9999999081667403
-CN(C(=S)N(C)C)C,-2.9941386183548597
-CN(C(=S)N)C,-2.999594491464552
-CN(C(=S)SC(=S)N(C)C)C,-2.999986132441711
-CN(C(=S)SSC(=S)N(C)C)C,-2.9999991270286315
-CN(C(CSC(=O)N)CSC(=O)N)C,-2.9999999581206436
-CN(P(=O)(N(C)C)N(C)C)C,-2.9628464770902827
-CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,-2.9997326993591336
-CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,-2.9999996284647708
-CN(c1ccccc1)C,-2.9999587902480904
-CN(c1ccccc1)C(=S)N,-2.999496499391212
-CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-2.9979346198441896
-CN1CCCC1c1cccnc1,-2.99998150731381
-CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,-2.999788163886475
-CN1CN(C)CSC1=S,-2.9999966115584384
-CNC(=O)/C=C(/OP(=O)(OC)OC)\C,-2.9999982621991714
-CNC(=O)CSP(=S)(OC)OC,-2.999992586897587
-CNC(=O)O/N=C(/C(=O)N(C)C)\SC,-2.99999241422425
-CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,-2.999998741074588
-CNC(=O)O/N=C/C(SC)(C)C,-2.9999971880991696
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-CNC(=O)Oc1cccc2c1OC(O2)(C)C,-2.9999998690818077
-CNC(=O)Oc1cccc2c1cccc2,-2.9999988571216654
-CNC(=S)N,-2.999895045757135
-CNC(=S)N(C)C,-2.9935136556645174
-CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,-2.99901825205698
-CNc1ccccc1,-2.9999983781899027
-CO,-2.897434807374859
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,-2.9999981886599074
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,-2.9999998246119497
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-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,-2.9999777156485075
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-COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,-2.999999986132442
-COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999999027252775
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-COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],-2.9999976879352097
-COc1cc(Cl)c(c(c1O)Cl)Cl,-2.9999957538043605
-COc1ccc(cc1)N,-2.9999973146555545
-COc1ccc(cc1Cl)NC(=O)N(C)C,-2.9993001580039977
-COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,-2.9997453169747414
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-COc1ccccc1O,-2.9997910703869146
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-CSc1ccc(cc1C)OP(=S)(OC)OC,-2.9999998378189905
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-Cc1ccc(cc1)C(C)C,-2.9999518052202374
-Cc1ccc(cc1)Cl,-2.9999883319038294
-Cc1ccc(cc1)O,-2.999805015540024
-Cc1ccc2c(c1)ccc(n2)C,-2.999759009457131
-Cc1ccc2c(c1)cccc2,-2.9999895287145195
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-Cc1ccccc1C,-2.999838191996236
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-CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-2.9956247789484176
-Cc1csc2c1cccc2,-2.9999824611949815
-ClC(=C(Cl)Cl)Cl,-2.999900459458265
-ClC(=C)Cl,-2.9994751925397503
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,-2.999999991429622
-ClC(=O)C(C)(C)C,-2.9973453944380246
-ClC(C(Cl)(Cl)Cl)(Cl)Cl,-2.9999881695844426
-ClC(C(Cl)(Cl)Cl)Cl,-2.999934837160594
-ClC(C(Cl)Cl)Cl,-2.9996532631495474
-ClC(C(F)(F)F)Cl,-2.999888826827272
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,-2.9999999946420335
-ClC(Cl)(Cl)Cl,-2.9997724902569227
-ClC(Cl)Cl,-2.999442814251068
-ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,-2.999999809453928
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,-2.9999996895440413
-ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,-2.9999949881276637
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,-2.9999993834049983
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,-2.9999998328909387
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-2.999999761768053
-ClC=C(Cl)Cl,-2.999672659305121
-ClC=CCl,-2.9977196579279997
-ClCC(CCl)Cl,-2.9997786905290393
-ClCC(Cl)(Cl)Cl,-2.9998561201421743
-ClCC(Cl)C,-2.9995418581132856
-ClCC1CO1,-2.9997411787084847
-ClCC=CCl,-2.9999523569013196
-ClCCCl,-2.9967640634307036
-ClCCOCOCCCl,-2.998843887757808
-ClCCP(=O)(O)O,-2.9990963505262775
-Clc1c(Cl)ccc(c1Cl)Cl,-2.9999974881135687
-Clc1c(Cl)cccc1Cl,-2.9999822172058996
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999972457712967
-Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999999754529107
-Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,-2.9999999983404133
-Clc1cc(C)c(c(c1)Cl)O,-2.9999976665419377
-Clc1cc(Cl)c(c(c1)Cl)Cl,-2.9999866340448347
-Clc1cc(Cl)c(c(c1)Cl)O,-2.999968011048903
-Clc1cc(Cl)c(c(c1Cl)Cl)Cl,-2.9999788163886474
-Clc1cc(Cl)c(cc1N)Cl,-2.9999826619600225
-Clc1cc(Cl)c(cc1O)Cl,-2.9999863227117443
-Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,-2.9999999963692194
-Clc1cc(Cl)c(cc1c1ccccc1)Cl,-2.999997709132347
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+O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,1.5350000000000001
+O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,5.164
+O=C1CCCN1C,1.9059999999999997
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,1.0220000000000002
+O=C1NCC(O1)COc1cc(C)cc(c1)C,0.47000000000000014
+O=Cc1ccccc1O,1.4619999999999997
+OC(=O)/C=C\C(=O)O,-0.23600000000000018
+OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.4740000000000002
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.1030000000000002
+OC(=O)CNCP(=O)(O)O,0.9079999999999998
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.1210000000000004
+OCCCl,-0.42099999999999976
+OCCN(C)C,-0.04099999999999992
+OCCOCCOCCO,-2.54
+Oc1c(Cl)cc(c(c1Cl)Cl)Cl,3.1100000000000003
+Oc1cc(Cl)c(c(c1)Cl)Cl,2.4610000000000003
+S=C(Nc1ccccc1)Nc1ccccc1,0.5310000000000001
+S=C1SSC2=NCCN12,2.9219999999999997
+[O-][N+](=O)c1ccccc1Cl,0.6400000000000001
+c1cc2ccc3c4c2c(c1)ccc4ccc3,3.173
+c1ccc(cc1)NNc1ccccc1,1.6509999999999998
+c1ccc2c(c1)Oc1c(C2)cccc1,0.9529999999999998
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,3.2190000000000003
+c1ccc2c(c1)oc1c2cccc1,1.995
+c1ccccc1,-0.52