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/atomtype.txt | 88 ------------------------------------ 1 file changed, 88 deletions(-) delete mode 100644 java/joelib2/data/plain/atomtype.txt (limited to 'java/joelib2/data/plain/atomtype.txt') diff --git a/java/joelib2/data/plain/atomtype.txt b/java/joelib2/data/plain/atomtype.txt deleted file mode 100644 index 4fd7605..0000000 --- a/java/joelib2/data/plain/atomtype.txt +++ /dev/null @@ -1,88 +0,0 @@ -VENDOR: http://joelib.sf.net -RELEASE_VERSION: $Revision: 1.3 $ -RELEASE_DATE: $Date: 2005/01/07 07:18:15 $ - -################################################################################ -# # -# Used to assign the internal atom type to 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. -######################################################################## - -[#7^3] N3 -[#7X4+] N3+ -[#7^2] Npl -[#7^1] N1 -[$(N=*)] N2 -[$([Nr0]C(=[Nr0])[Nr0])] Ng+ -[$([Nr0]=C([Nr0])[Nr0])] Ng+ -[$([NQ1]=C[NQ1])] Ng+ -[$([NQ1]C=[NQ1])] Ng+ -[$(N(O)*)] Nox -[$(NC=[O,S])] Nam -[$(N(~[OQ1])~[OQ1])] Ntr -[n] Nar - -[#6^3] C3 -[#6^2] C2 -[$(C(=O)[OQ1])] Cac -[c] Car -[#6^1] C1 -[#6+] C+ -[#6-] C- - -[#8^3] O3 -[#8^2] O2 -[$(Oa)] O2 -#Uncomment the following 2 lines for correct sybyl atom typing -[$([OQ2]C=[O,S])] O3 #ester oxygen -[$(Oa)] O3 #aromatic ether -[#8-] O- -[$([#8Q1]~[#6]~[#8Q1])] Oco2 - -[#15] P -[#15X4+] P3+ -[#15;$([#15Q4](~[OQ1])(~[OQ1])~[OQ1])] Pac -[#15;$([#15Q3](~[OQ1])~[OQ1])] Pac - -[#16] S3 -[#16Q3+,#16X3+] S3+ -[#16;s,$([SQ1]=*)] S2 -[#16Q4;$(S(=O)(=O))] So2 -[#16Q3;$(S(=O))] Sox -[#16;$([#16Q4](~[OQ1])(~[OQ1])~[OQ1])] Sac -[#16;$([#16Q3](~[OQ1])~[OQ1])] Sac - -[#5] B2 -[#5Q4] B3 - -######################## Add Extra Definitions Here ############################## - - -############################# End Extra Definitions ############################## - - - - - - - - -- cgit v1.2.3