Mercurial > repos > marcel > caddsuite_linux_x86_64
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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| children |
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| -1:000000000000 | 0:bac3c274238f |
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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 |