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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 implicit valence of an atom.
# It is 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.
########################################################################
[#6^3] 4
[#6^2] 3
[#6^1] 2
[#6^3-] 3
[#6^2-] 2
[c+] 2
[#8^3] 2
[#8^2] 2
[$([#8]=*)] 1
[#8-] 1
[$([#8Q1]~[#7Q3]~[#8Q1])] 1
#[$([#8Q1]~[#6]~[#8Q1])] 1
[$([#8Q1]-[#6]=[#8Q1])] 2
[$([#8-Q1]-[#6]=[#8Q1])] 1
[N^3] 3
[N^3+] 4
[N^2] 3
[N^2-,N^3-] 2
[NQ1^1] 1
[NQ2^1] 2
[$(N([OQ1])*)] 3
[$(NC=O)] 3
[$(N(~[OQ1])~[OQ1])] 3
[$([Nr0]C=[Nr0])] 3
[$(N=*)] 2
#uncomment this line for cansmi testing
#[$([Nr0]=C[Nr0])] 2
[$([#7Q1-]=*)] 1
[n] 2
[n-] 2
[n+] 3
[#15Q4] 4
[#15Q3] 3
[#15Q2] 3
[#15Q1^3] 3
[#15Q1^2] 3
[$([#15]=[#6])] 2
[pQ2] 2
[#16Q4] 4
[#16Q3] 3
[#16Q2] 2
[$([#16Q1]-*)] 2
[#16Q1^2] 1
[s] 2
[#16Q1-] 1
[#5] 3
[as] 3
######################## Add Extra Definitions Here ##############################
############################# End Extra Definitions ##############################
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