From 488ce9fe6d4b715680675861105b8c52a7535140 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 23 Jul 2019 11:30:52 +0000 Subject: updated training data without Mutagenicity because xls2csv is not recognized on my system --- data/Acute_toxicity-Fathead_minnow.csv | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) (limited to 'data/Acute_toxicity-Fathead_minnow.csv') diff --git a/data/Acute_toxicity-Fathead_minnow.csv b/data/Acute_toxicity-Fathead_minnow.csv index 8506757..97f32de 100644 --- a/data/Acute_toxicity-Fathead_minnow.csv +++ b/data/Acute_toxicity-Fathead_minnow.csv @@ -90,11 +90,11 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l]) 48414980,C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-],1.3555614105321614 48414981,C1=CC=C(C(=C1)C(=O)N)N,-0.4623979978989561 48414982,C1=CC=C(C(=C1)[N+](=O)[O-])O,-0.06069784035361165 -48414983,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393 +48414983,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,2.6516951369518393 48414984,C1=CC=C(C(=C1)C=O)O,1.7258421507363202 48414985,C1=CC=C2C(=C1)C=CC=C2O,1.4934949675951281 48414986,C1=CC=C(C=C1)C2=CC=CC=C2O,1.442492798094342 -48414988,C1=C(C=C(C(=C1Br)O)C=O)Br,2.517126416391246 +48414988,C1=C(C=C(C(=C1C=O)O)Br)Br,2.517126416391246 48414989,C1=CC=C2C=CC=CC2=C1,1.3196644865854368 48414990,C1=CC=C2C(=C1)C=CC=N2,0.22040350874217546 48414991,CCN(CC)C1CCCCC1,0.8601209135987634 @@ -286,7 +286,7 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l]) 48415184,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Na+],-1.9138138523837167 48415185,C1=CC=C2C(=C1)C3=CC=CC=C3O2,2.049635145623877 48415186,C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O,1.6819366650372385 -48415187,CCN(CC)C(=O)C1=CC(=CC=C1)C,0.24033215531036953 +48415187,CCN(CC)C(=O)C1=CC=CC(=C1)C,0.24033215531036953 48415188,CCC(=O)[O-].[Na+],-1.69810054562339 48415189,C1CN(CCN1)CCN,-1.2304489213782739 48415190,CCCCOC(=O)CCC(=O)OCCCC,1.712198270069774 @@ -441,7 +441,7 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l]) 48415349,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,2.4190750243243806 48415350,CC(C)(C)OC,-0.8819549713396004 48415351,C=CCCCCCCC=C,2.677780705266081 -48415352,C1=CC=C(C=C1)NN=C2C=CC(=O)C=C2,2.221848749616356 +48415352,C1=CC=C(C=C1)N=NC2=CC=C(C=C2)O,2.221848749616356 48415353,C1=C(C=C(C(=C1I)O)I)C#N,1.7375489102695705 48415354,C1=C(C=C(C(=C1Br)O)Br)C#N,1.3419886033428876 48415355,CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C,2.1555228242543185 @@ -578,4 +578,4 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l]) 48415496,C1=CC=C2C(=C1)C(=CC(=C2[O-])[N+](=O)[O-])[N+](=O)[O-].O.O.[Na+],1.8386319977650252 48415497,CC(C)(C)C1=CC=C(C=C1)C=C,2.51427857351842 48415498,CCOP(=O)(OCC)SCCSCC,1.2083093509798821 -48415499,C=CC1=CC(=CC=C1)CCl,2.692503962086787 +48415499,C=CC1=CC=CC(=C1)CCl,2.692503962086787 -- cgit v1.2.3