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Diffstat (limited to 'java/joelib2/data/plain/LogP.contributions')
| -rw-r--r-- | java/joelib2/data/plain/LogP.contributions | 169 |
1 files changed, 169 insertions, 0 deletions
diff --git a/java/joelib2/data/plain/LogP.contributions b/java/joelib2/data/plain/LogP.contributions new file mode 100644 index 0000000..4f4ac68 --- /dev/null +++ b/java/joelib2/data/plain/LogP.contributions @@ -0,0 +1,169 @@ +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
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