From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/joelib2/data/plain/hybridisation.txt | 61 ------------------------------- 1 file changed, 61 deletions(-) delete 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 deleted file mode 100644 index bef5a04..0000000 --- a/java/joelib2/data/plain/hybridisation.txt +++ /dev/null @@ -1,61 +0,0 @@ -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 ############################## - - - - - - - - -- cgit v1.2.3