From 1f23ddc00b4ecf6229f1cc6b27d85ac02c0c765a Mon Sep 17 00:00:00 2001 From: gebele Date: Fri, 4 Aug 2017 10:57:32 +0000 Subject: added daphnia converted to mmol --- regression/daphnia_magna.csv | 2 +- regression/daphnia_magna_mmol_log10.csv | 547 +++++++++++++++++++++++++++++++ regression/daphnia_magna_mmol_log10.json | 5 + 3 files changed, 553 insertions(+), 1 deletion(-) create mode 100644 regression/daphnia_magna_mmol_log10.csv create mode 100644 regression/daphnia_magna_mmol_log10.json 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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