From 06e4762c88b81ef8e018cbffa872bddd14b86779 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 30 Jan 2012 14:49:19 +0100 Subject: Added new structure for crossvalidations with backup of all regression datasets --- cv/data/csv/RAT.csv | 512 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 512 insertions(+) create mode 100644 cv/data/csv/RAT.csv (limited to 'cv/data/csv/RAT.csv') diff --git a/cv/data/csv/RAT.csv b/cv/data/csv/RAT.csv new file mode 100644 index 0000000..9e21889 --- /dev/null +++ b/cv/data/csv/RAT.csv @@ -0,0 +1,512 @@ +SMILES,pTD50 +ClC1=C(Cl)C=C2C(=C1)OC1=C(O2)C=C(Cl)C(=C1)Cl,10.1367472755469 +NC1=C(C2=NC3=C(OC2=C(C)C1=O)C(=CC=C3C(=O)NC1C(C)OC(=O)C(N(C)C(=O)CN(C)C(=O)C2N(C(=O)C(NC1=O)C(C)C)CCC2)C(C)C)C)C(=O)NC1C(C)OC(=O)C(N(C)C(=O)CN(C)C(=O)C2N(C(=O)C(NC1=O)C(C)C)CCC2)C(C)C,9.05346502648725 +OC1C2=C(C3=C(OC2=O)C2=C(C=C3OC)OC3OC=CC23)CC1,8.10463291879122 +COC1=C2C3=C(C(=O)OC2=C2C(=C1)OC1C2C=CO1)C(=O)CC3,7.98938529166451 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