diff options
Diffstat (limited to 'java/joelib2/data/plain/LogP.contributions')
| -rw-r--r-- | java/joelib2/data/plain/LogP.contributions | 169 |
1 files changed, 0 insertions, 169 deletions
diff --git a/java/joelib2/data/plain/LogP.contributions b/java/joelib2/data/plain/LogP.contributions deleted file mode 100644 index 4f4ac68..0000000 --- a/java/joelib2/data/plain/LogP.contributions +++ /dev/null @@ -1,169 +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.
-########################################################################
-# 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. uncommon p- and d-block elements have not been included.
-########################################################################
-;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] 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)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
\ No newline at end of file |