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VENDOR: http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.3 $
RELEASE_DATE: $Date: 2005/01/08 22:23:25 $
################################################################################
# #
# Used to assign the hybridisation values valence of an atom. #
# It is NOT allowed to use assigned hybridisation patterns here, e.g. [#6^3] #
# The LAST PATTERN MATCHED is used to assign values. Additions to this file #
# should be placed in the EXTRA DEFINITIONS section #
# #
################################################################################
# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
# U.S.A., 1999,2000,2001
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
# Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
# 2003,2004,2005
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation version 2 of the License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
########################################################################
[C] 3 #sp3 carbon
[c,$(C=*)] 2 #sp2 carbon
[$([#6]([#8Q1])[#8Q1])] 2 #sp2 carbon
[$(C#*),$(C(=*)=*)] 1 #sp carbon
[N] 3 #sp3 nitrogen
[n,$(N=*),$(N[#6,#7,#8]=,:,#*)] 2 #sp2 nitrogen
[$(N#*),$([NQ2](=*)=*)] 1 #sp nitrogen
[O] 3 #sp3 oxygen
[o,$(O=*),$(O[#6,#7,#8]=,:*)] 2 #sp2 oxygen
[$([#8Q1][#6][#8Q1])] 2 #sp2 oxygen
[$(O#*)] 1 #sp oxygen
[Q4] 3 #any 4 valent atom
[P] 3 #sp3 phosphorus
[#15;$([PQ1]=*)] 2 #sp2 phosphorus
[S] 3 #sp3 sulfur
[#16;s,$([SQ1]=*)] 2 #sp2 sulfur
[B] 2 #sp2 boron
[BQ4] 3 #sp3 boron
######################## Add Extra Definitions Here ##############################
############################# End Extra Definitions ##############################
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