From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/joelib2/data/plain/LogP.contributions | 169 +++++++++++++++++++++++++++++ 1 file changed, 169 insertions(+) create mode 100644 java/joelib2/data/plain/LogP.contributions (limited to 'java/joelib2/data/plain/LogP.contributions') 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 \ No newline at end of file -- cgit v1.2.3