Mercurial > repos > marcel > caddsuite_linux_x86_64

diff CADDSuite/data/OpenBabel/logp.txt @ 0:bac3c274238f

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
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
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/OpenBabel/logp.txt	Tue Jun 07 16:43:30 2011 -0400
@@ -0,0 +1,169 @@
+######################################################################
+# 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                              
+#                                                                       
+# Authors: Stephen Jelfs                                                                       
+#          Joerg Kurt Wegner, me@cheminformatics.eu         
+#                                                                       
+# 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.                          
+######################################################################
+# LopP Atomic Contributions
+# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 
+#   1999, 39, 868-873.
+# Table below is adapted from above ref.
+######################################################################
+;hydrogen
+[*]	0.1125
+[#6]	0.123
+[#1]	0.123
+[O][CX4]	-0.2677
+[O]c	-0.2677
+[O][#5]	-0.2677
+[O][#14]	-0.2677
+[O][#15]	-0.2677
+[O][#33]	-0.2677
+[O][#50]	-0.2677
+[#5]	-0.2677
+[#14]	-0.2677
+[#15]	-0.2677
+[#16]	-0.2677
+[#50]	-0.2677
+[#7]	0.2142
+[O][#7]	0.2142
+[O]C=[#6]	0.298
+[O]C=[#7]	0.298
+[O]C=O	0.298
+[O]C=S	0.298
+[O]O	0.298
+[O]S	0.298
+;heavy
+[*]	0
+[#6]	0.0813
+[CH4]	0.1441
+[CH3]C	0.1441
+[CH2](C)C	0.1441
+[CH](C)(C)C	0
+[C](C)(C)(C)C	0
+[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
+[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
+[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
+[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
+[C]=[A!#6]	-0.2783
+[CH2]=C	0.1551
+[CH1](=C)A	0.1551
+[CH0](=C)(A)A	0.1551
+[C](=C)=C	0.1551
+[CX2]#A	0.0017
+[CH3]c	0.0845
+[CH3][a!#6]	-0.1444
+[CH2X4]a	-0.0516
+[CHX4]a	0.1193
+[CH0X4]a	-0.0967
+[c][#5,#14,#15,#33,#34,#50,#80]	-0.5443
+[c][#9]	0
+[c][#17]	0.245
+[c][#35]	0.198
+[c][#53]	0
+[cH]	0.1581
+[c](:a)(:a):a	0.2955
+[c](:a)(:a)-a	0.2713
+[c](:a)(:a)-C	0.136
+[c](:a)(:a)-N	0.4619
+[c](:a)(:a)-O	0.5437
+[c](:a)(:a)-S	0.1893
+[c](:a)(:a)=C	-0.8186
+[c](:a)(:a)=N	-0.8186
+[c](:a)(:a)=O	-0.8186
+[C](=C)(a)A	0.264
+[C](=C)(c)a	0.264
+[CH](=C)a	0.264
+[C]=c	0.264
+[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0.2148
+[#7]	-0.4806
+[NH2+0]A	-1.019
+[NH+0](A)A	-0.7096
+[NH2+0]a	-1.027
+[NH+0](A)a	-0.5188
+[NH+0](a)a	-0.5188
+[NH+0]=A	0.0839
+[NH+0]=a	0.0839
+[N+0](=A)A	0.1836
+[N+0](=A)a	0.1836
+[N+0](=a)A	0.1836
+[N+0](=a)a	0.1836
+[N+0](A)(A)A	-0.3187
+[N+0](a)(A)A	-0.4458
+[N+0](a)(a)A	-0.4458
+[N+0](a)(a)a	-0.4458
+[N+0]#A	0.01508
+[NH3+*]	-1.95
+[NH2+*]	-1.95
+[NH+*]	-1.95
+[n+0]	-0.3239
+[n+*]	-1.119
+[NH0+*](A)(A)(A)A	-0.3396
+[NH0+*](=A)(A)A	-0.3396
+[NH0+*](=A)(A)a	-0.3396
+[NH0+*](=[#6])=[#7]	-0.3396
+[N+*]#A	0.2887
+[N-*]	0.2887
+[N+*](=[N-*])=N	0.2887
+[#8]	-0.1188
+[o]	0.1552
+[OH]	-0.2893
+[OH2]	-0.2893
+[O](C)C	-0.0684
+[OH0](C)[A!#6]	-0.0684
+[OH0]([A!#6])[A!#6]	-0.0684
+[O]([A;!#1])a	-0.4195
+[O](a)a	-0.4195
+[O]=[#8]	0.0335
+[O]=[#7]	0.0335
+[OX1-*][#7]	0.0335
+[OX1-*][#16]	-0.3339
+[OX1-*][#15;#33;#43;#53]	-1.189
+[O]=c	0.1788
+[O]=[CH]C	-0.1526
+[O]=C(C)C	-0.1526
+[O]=[CH0](C)[A;!6]	-0.1526
+[O]=[CH]N	-0.1526
+[O]=[CH]O	-0.1526
+[O]=[CH2]	-0.1526
+[O]=[CX2]=O	-0.1526
+[O]=[CH]c	0.1129
+[O]=C(C)c	0.1129
+[O]=C(c)c	0.1129
+[O]=[CH0](c)[a!#6]	0.1129
+[O]=[CH0](c)[A!#6]	0.1129
+[O]=[CH0](C)[a!#6]	0.1129
+[O]=C([A!#6])[A!#6]	0.4833
+[O]=C([A!#6])[a!#6]	0.4833
+[O]=C([a!#6])[a!#6]	0.4833
+[O-1]C(=O)	-1.326
+[#9-0]	0.4202
+[#17-0]	0.6895
+[#35-0]	0.8456
+[#53-0]	0.8857
+[#9-*]	-2.996
+[#17-*]	-2.996
+[#35-*]	-2.996
+[#53-*]	-2.996
+[#53+*]	-2.996
+[#15]	0.8612
+[S-0]	0.6482
+[S-*]	-0.0024
+[S+*]	-0.0024
+[s]	0.6237
+[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	-0.3808
+[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg]	-0.0025