comparison CADDSuite/data/OpenBabel/psa.txt @ 0:bac3c274238f

Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author marcel
date Tue, 07 Jun 2011 16:43:30 -0400
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1 ######################################################################
2 # Copyright OELIB: OpenEye Scientific Software, Santa Fe,
3 # U.S.A., 1999,2000,2001
4 # Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
5 # Tuebingen, Germany, 2001,2002,2003,2004,2005
6 # Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
7 # 2003,2004,2005
8 #
9 # Authors: Stephen Jelfs
10 # Joerg Kurt Wegner, me@cheminformatics.eu
11 #
12 # This program is free software; you can redistribute it and/or modify
13 # it under the terms of the GNU General Public License as published by
14 # the Free Software Foundation version 2 of the License.
15 #
16 # This program is distributed in the hope that it will be useful,
17 # but WITHOUT ANY WARRANTY; without even the implied warranty of
18 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 # GNU General Public License for more details.
20 ######################################################################
21 # Atomic Contributions to Polar Surface Area PSA
22 # ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717
23 ######################################################################
24 ;heavy
25 [*] 0.00
26 [N](-*)(-*)-* 3.24
27 [N](-*)=* 12.36
28 [N]#* 23.79
29 [N](-*)(=*)=* 11.68
30 [N](=*)#* 13.60
31 [N]1(-*)-*-*1 3.01
32 [NH](-*)-* 12.03
33 [NH]1-*-*1 21.94
34 [NH]=* 23.85
35 [NH2]-* 26.02
36 [N+](-*)(-*)(-*)-* 0.00
37 [N+](-*)(-*)=* 3.01
38 [N+](-*)#* 4.36
39 [NH+](-*)(-*)-* 4.44
40 [NH+](-*)=* 13.97
41 [NH2+](-*)-* 16.61
42 [NH2+]=* 25.59
43 [NH3+]-* 27.64
44 [n](:*):* 12.89
45 [n](:*)(:*):* 4.41
46 [n](-*)(:*):* 4.93
47 [n](=*)(:*):* 8.39
48 [nH](:*):* 15.79
49 [n+](:*)(:*):* 4.10
50 [n+](-*)(:*):* 3.88
51 [nH+](:*):* 14.14
52 [O](-*)-* 9.23
53 [O]1-*-*1 12.53
54 [O]=* 17.07
55 [OH]-* 20.23
56 [O-]-* 23.06
57 [o](:*):* 13.14
58 [S](-*)-* 25.30
59 [S]=* 32.09
60 [S](-*)(-*)=* 19.21
61 [S](-*)(-*)(=*)=* 8.38
62 [SH]-* 38.80
63 [s](:*):* 28.24
64 [s](=*)(:*):* 21.70
65 [P](-*)(-*)-* 13.59
66 [P](-*)=* 34.14
67 [P](-*)(-*)(-*)=* 9.81
68 [PH](-*)(-*)=* 23.47