From 464f0838dff169fb28cb9d00435beda6cb207e7a Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Wed, 8 Feb 2012 10:31:22 +0100 Subject: Added LOAEL data and feature csv files (feature dataset with "nominal" features) --- cv/data/csv/LOAEL.csv | 568 ++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 568 insertions(+) create mode 100644 cv/data/csv/LOAEL.csv (limited to 'cv/data/csv/LOAEL.csv') diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv new file mode 100644 index 0000000..2a8db92 --- /dev/null +++ b/cv/data/csv/LOAEL.csv @@ -0,0 +1,568 @@ +STRUCTURE_SMILES,LOAEL_mg_kg_bw_day +COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O,3739 +O1C(=O)C(O)=C(O)C1C(O)CO,3051 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 +c(cccc1)(c1)C(C)C,462 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,600 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,4435 +O=C(OC(OC(OC1C)C)C1)C,125 +Oc(c(ccc1)C)c1C,6 +Oc(ccc(c1C)C)c1,14 +O=C(OCC)C=C,248 +c(cccc1)(c1)CC,408 +OCCO,250 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+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.45 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,8 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4 +CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,16.6 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],240 +c(cccc1)(c1)C=C,400 -- cgit v1.2.3 From 54107ca66e48ff8531cccb7ba38d6d17d179200e Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Sun, 12 Feb 2012 00:55:00 +0100 Subject: Updated y-values of LOAEL to log(mg) --- cv/data/csv/LOAEL.csv | 1136 ++++++++++++++++++++++++------------------------- 1 file changed, 568 insertions(+), 568 deletions(-) (limited to 'cv/data/csv/LOAEL.csv') diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv index 2a8db92..d3c92a8 100644 --- a/cv/data/csv/LOAEL.csv +++ b/cv/data/csv/LOAEL.csv @@ -1,568 +1,568 @@ -STRUCTURE_SMILES,LOAEL_mg_kg_bw_day -COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O,3739 -O1C(=O)C(O)=C(O)C1C(O)CO,3051 -C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 -c(cccc1)(c1)C(C)C,462 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+'CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O',2.17609125905568 +'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',1.47712125471966 +'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',0.845098040014257 +'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',1.36172783601759 +'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',0.397940008672038 +'COP(=S)(OC)Oc1ccc(SC)c(C)c1',-0.346787486224656 +'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.903089986991944 +'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.602059991327962 +'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',1.22010808804006 +'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.38021124171161 +'c(cccc1)(c1)C=C',2.60205999132796 -- cgit v1.2.3 From 8767db9bdd768ba5cc305516fe5e74b6855fcaaf Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Sun, 12 Feb 2012 14:10:35 +0100 Subject: Updated y-values of LOAEL to log(mol) --- cv/data/csv/LOAEL.csv | 1136 ++++++++++++++++++++++++------------------------- 1 file changed, 568 insertions(+), 568 deletions(-) (limited to 'cv/data/csv/LOAEL.csv') diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv index d3c92a8..31687c0 100644 --- a/cv/data/csv/LOAEL.csv +++ b/cv/data/csv/LOAEL.csv @@ -1,568 +1,568 @@ -SMILES,LOAEL_log_mg/kg_bw/day -'COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O',3.57275546515422 -'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 -'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 -'c(cccc1)(c1)C(C)C',2.66464197555613 -'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364 -'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774 -'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806 -'Oc(c(ccc1)C)c1C',0.778151250383644 -'Oc(ccc(c1C)C)c1',1.14612803567824 -'O=C(OCC)C=C',2.39445168082622 -'c(cccc1)(c1)CC',2.61066016308988 -'OCCO',2.39794000867204 -'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204 -'O=C',1.91381385238372 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