diff CADDSuite-1.5/data/OpenBabel/fragments.txt @ 7:bfab27640f5e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/data/OpenBabel/fragments.txt	Tue Jul 24 11:13:59 2012 -0400
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+#
+#    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/
+#
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