From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001
From: Andreas Maunz <andreas@maunz.de>
Date: Mon, 20 Feb 2012 14:45:20 +0100
Subject: Added pc descriptor calc service

---
 java/joelib2/data/plain/hybridisation.txt | 61 +++++++++++++++++++++++++++++++
 1 file changed, 61 insertions(+)
 create mode 100644 java/joelib2/data/plain/hybridisation.txt

(limited to 'java/joelib2/data/plain/hybridisation.txt')

diff --git a/java/joelib2/data/plain/hybridisation.txt b/java/joelib2/data/plain/hybridisation.txt
new file mode 100644
index 0000000..bef5a04
--- /dev/null
+++ b/java/joelib2/data/plain/hybridisation.txt
@@ -0,0 +1,61 @@
+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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