From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/joelib2/data/plain/torlib.txt | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 java/joelib2/data/plain/torlib.txt (limited to 'java/joelib2/data/plain/torlib.txt') diff --git a/java/joelib2/data/plain/torlib.txt b/java/joelib2/data/plain/torlib.txt new file mode 100644 index 0000000..f3a95fb --- /dev/null +++ b/java/joelib2/data/plain/torlib.txt @@ -0,0 +1,28 @@ +VENDOR: http://joelib.sf.net +RELEASE_VERSION: $Revision: 1.2 $ +RELEASE_DATE: $Date: 2005/01/07 07:18:15 $ + +######################################################################### +# 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. +######################################################################## + +SP3-SP3 60.0 -60.0 180.0 +SP2-SP2 0.0 180.0 -30.0 30.0 150.0 -150.0 +SP3-SP2 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -150.0 150.0 180.0 -90.0 90.0 + +#nitro +[aD3]cN(~[OD1])~[OD1] 1 2 3 4 0.0 60.0 -60.0 -- cgit v1.2.3