Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/OpenBabel/fragments.txt @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
| author | marcel |
|---|---|
| date | Tue, 07 Jun 2011 16:43:30 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/OpenBabel/fragments.txt Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,33785 @@ +# +# Open Babel file: fragments.txt +# +# Copyright (c) 2007-2008 by Geoffrey R Hutchison +# Part of the Open Babel package, under the GNU General Public License (GPL) +# +# Fragments for OBBuilder coordinate generation +# These consist of a generic SMARTS pattern +# followed by the 3D coordinates of all heavy atoms +# +# Fragments are ordered by length of SMARTS pattern +# (i.e., most complicated will match first) +# +# This file contains ~1000 of the most common ring fragments +# from analysis over the NCI database and ZINC +# +# NCI: http://cactus.nci.nih.gov/ncidb2/download.html +# ZINC: http://zinc.docking.org/ +# +A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2 + -6.211 -1.460 -0.030 + -5.943 -0.593 1.206 + -5.091 0.648 0.864 + -3.994 0.300 -0.169 + -4.538 -0.250 -1.367 + -5.898 -0.674 -1.321 + -3.111 1.535 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