real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds

1 files changed, 547 insertions, 547 deletions

diff --git a/data/Acute_toxicity-Daphnia_magna.csv b/data/Acute_toxicity-Daphnia_magna.csv
index 8613927..ba84cca 100644
--- a/data/Acute_toxicity-Daphnia_magna.csv
+++ b/data/Acute_toxicity-Daphnia_magna.csv
@@ -1,547 +1,547 @@
-SMILES,-log[LC50_mmol/L]
-BrC(Br)Br,0.7400000000000002
-BrC=C(Br)Br,1.33
-Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019
-Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723
-Brc1ccc(cc1)Oc1ccccc1,2.979
-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,3.064
-C/C=C/c1ccc(cc1)OC,4.337
-C1=CC2C(C1)C1C=CC2C1,1.0999999999999996
-C1CCC=CC1,0.9409999999999998
-C1CCCC1,0.8090000000000002
-C1CCCCC1,1.3399999999999999
-C1CCCNC1,0.9300000000000002
-C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371
-C=CC#N,0.7799999999999998
-C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112
-C=Cc1ccccc1,0.5329999999999999
-CBr,1.6319999999999997
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693
-CC(=O)C,-2.327
-CC(=O)CC(=O)C,0.323
-CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894
-CC(=O)Nc1ccc(cc1)O,1.2160000000000002
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-CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96
-CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537
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-CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004
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-CC(Cl)(Cl)Cl,0.718
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-CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997
-CC(c1ccc(cc1)O)(CC(C)(C)C)C,3.3600000000000003
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.3010000000000002
-CC(c1ccccc1)C,0.7719999999999998
-CCc1ccccc1N,1.1790000000000003
-CC1=CC(=O)CC(C1)(C)C,0.06099999999999994
-CC1=CC=C(CC1)C(C)C,1.867
-CC1=CCC(CC1)C(=C)C,2.373
-CC1=CCC2CC1C2(C)C,0.5219999999999998
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-CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.7140000000000004
-CCC(=O)O,0.16999999999999996
-CCC(C(CO)C)O,-1.78
-CCC(Cl)Cl,0.6309999999999998
-CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.7250000000000001
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