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/FHM.csv | 536 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 536 insertions(+) create mode 100644 cv/data/csv/FHM.csv (limited to 'cv/data/csv/FHM.csv') diff --git a/cv/data/csv/FHM.csv b/cv/data/csv/FHM.csv new file mode 100644 index 0000000..a6c3c0f --- /dev/null +++ b/cv/data/csv/FHM.csv @@ -0,0 +1,536 @@ +STRUCTURE_SMILES,LOGINV_TD50_mmol +NC1=CC=C(CCCCCCCCCC)C=C1,3.57511836336893 +C=CC=O,3.51855737149769 +CCCCCCCCCCCCCN,3.48412615628832 +Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.46218090492673 +[H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.3840499483436 +C1=CC=CC=C1SSC2=CC=CC=C2,3.29756946355447 +CCCCCCCCCCCCN,3.25492520841794 +NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876 +CCCCCCCCCC1=CC=C(O)C=C1,3.19722627470802 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