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/implicitValence.txt | 94 ----------------------------- 1 file changed, 94 deletions(-) delete mode 100644 java/joelib2/data/plain/implicitValence.txt (limited to 'java/joelib2/data/plain/implicitValence.txt') diff --git a/java/joelib2/data/plain/implicitValence.txt b/java/joelib2/data/plain/implicitValence.txt deleted file mode 100644 index d82bd72..0000000 --- a/java/joelib2/data/plain/implicitValence.txt +++ /dev/null @@ -1,94 +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 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 ############################## - - - - - - - - -- cgit v1.2.3