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/PSA.contributions | 68 ------------------------------- 1 file changed, 68 deletions(-) delete mode 100644 java/joelib2/data/plain/PSA.contributions (limited to 'java/joelib2/data/plain/PSA.contributions') diff --git a/java/joelib2/data/plain/PSA.contributions b/java/joelib2/data/plain/PSA.contributions deleted file mode 100644 index 56f1597..0000000 --- a/java/joelib2/data/plain/PSA.contributions +++ /dev/null @@ -1,68 +0,0 @@ -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. -######################################################################## -# Atomic Contributions to Polar Surface Area PSA -# ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717 -######################################################################## -[*] 0.00 -[N](-*)(-*)-* 3.24 -[N](-*)=* 12.36 -[N]#* 23.79 -[N](-*)(=*)=* 11.68 -[N](=*)#* 13.60 -[N]1(-*)-*-*-1 3.01 -[NH](-*)-* 12.03 -[NH]1-*-*-1 21.94 -[NH]=* 23.85 -[NH2]-* 26.02 -[N+](-*)(-*)(-*)-* 0.00 -[N+](-*)(-*)=* 3.01 -[N+](-*)#* 4.36 -[NH+](-*)(-*)-* 4.44 -[NH+](-*)=* 13.97 -[NH2+](-*)-* 16.61 -[NH2+]=* 25.59 -[NH3+]-* 27.64 -[n](:*):* 12.89 -[n](:*)(:*):* 4.41 -[n](-*)(:*):* 4.93 -[n](=*)(:*):* 8.39 -[nH](:*):* 15.79 -[n+](:*)(:*):* 4.10 -[n+](-*)(:*):* 3.88 -[nH+](:*):* 14.14 -[O](-*)-* 9.23 -[O]1-*-*-1 12.53 -[O]=* 17.07 -[OH]-* 20.23 -[O-]-* 23.06 -[o](:*):* 13.14 -[S](-*)-* 25.30 -[S]=* 32.09 -[S](-*)(-*)=* 19.21 -[S](-*)(-*)(=*)=* 8.38 -[SH]-* 38.80 -[s](:*):* 28.24 -[s](=*)(:*):* 21.70 -[P](-*)(-*)-* 13.59 -[P](-*)=* 34.14 -[P](-*)(-*)(-*)=* 9.81 -[PH](-*)(-*)=* 23.47 -- cgit v1.2.3