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Diffstat (limited to 'java/joelib2/data/plain/MR.contributions')
| -rw-r--r-- | java/joelib2/data/plain/MR.contributions | 168 |
1 files changed, 0 insertions, 168 deletions
diff --git a/java/joelib2/data/plain/MR.contributions b/java/joelib2/data/plain/MR.contributions deleted file mode 100644 index 45a47ff..0000000 --- a/java/joelib2/data/plain/MR.contributions +++ /dev/null @@ -1,168 +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.
-########################################################################
-# MR 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
-[*] 1.112
-[#6] 1.057
-[#1] 1.057
-[O][CX4] 1.395
-[O]c 1.395
-[O][#5] 1.395
-[O][#14] 1.395
-[O][#15] 1.395
-[O][#33] 1.395
-[O][#50] 1.395
-[#5] 1.395
-[#14] 1.395
-[#15] 1.395
-[#16] 1.395
-[#50] 1.395
-[#7] 0.9627
-[O][#7] 0.9627
-[O]C=[#6] 1.805
-[O]C=[#7] 1.805
-[O]C=O 1.805
-[O]C=S 1.805
-[O]O 1.805
-[O]S 1.805
-;heavy
-[*] 0
-[#6] 3.243
-[CH4] 2.503
-[CH3]C 2.503
-[CH2](C)C 2.503
-[CH](C)(C)C 2.433
-[C](C)(C)(C)C 2.433
-[CH3][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
-[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
-[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
-[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
-[C]=[A!#6] 5.007
-[CH2]=C 3.513
-[CH1](=C)A 3.513
-[CH0](=C)(A)A 3.513
-[C](=C)=C 3.513
-[CX2]#A 3.888
-[CH3]c 2.464
-[CH3][a!#6] 2.412
-[CH2X4]a 2.488
-[CHX4]a 2.582
-[CH0X4]a 2.576
-[c][#5,#14,#15,#33,#34,#50,#80] 4.041
-[c][#9] 3.257
-[c][#17] 3.564
-[c][#35] 3.18
-[c][#53] 3.104
-[cH] 3.35
-[c](:a)(:a):a 4.346
-[c](:a)(:a)-a 3.904
-[c](:a)(:a)-C 3.509
-[c](:a)(:a)-N 4.067
-[c](:a)(:a)-O 3.853
-[c](:a)(:a)-S 2.673
-[c](:a)(:a)=C 3.135
-[c](:a)(:a)=N 3.135
-[c](:a)(:a)=O 3.135
-[C](=C)(a)A 4.305
-[C](=C)(c)a 4.305
-[CH](=C)a 4.305
-[C]=c 4.305
-[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 2.693
-[#7] 2.134
-[NH2+0]A 2.262
-[NH+0](A)A 2.173
-[NH2+0]a 2.827
-[NH+0](A)a 3
-[NH+0](a)a 3
-[NH+0]=A 1.757
-[NH+0]=a 1.757
-[N+0](=A)A 2.428
-[N+0](=A)a 2.428
-[N+0](=a)A 2.428
-[N+0](=a)a 2.428
-[N+0](A)(A)A 1.839
-[N+0](a)(A)A 2.819
-[N+0](a)(a)A 2.819
-[N+0](a)(a)a 2.819
-[N+0]#A 1.725
-[NH3+*] 2.134
-[NH2+*] 2.134
-[NH+*] 2.134
-[n+0] 2.202
-[n+*] 2.134
-[NH0+*](A)(A)(A)A 0.2604
-[NH0+*](=A)(A)A 0.2604
-[NH0+*](=A)(A)a 0.2604
-[NH0+*](=[#6])=[#7] 0.2604
-[N+*]#A 3.359
-[N-*] 3.359
-[N+*](=[N-*])=N 3.359
-[#8] 0.6865
-[o] 1.08
-[OH] 0.8238
-[OH2] 0.8238
-[O](C)C 1.085
-[OH0](C)[A!#6] 1.085
-[OH0]([A!#6])[A!#6] 1.085
-[O](A)a 1.182
-[O](a)a 1.182
-[O]=[#8] 3.367
-[O]=[#7] 3.367
-[OX1-*][#7] 3.367
-[OX1-*][#16] 0.7774
-[OX1-*][#15;#33;#43;#53] 0
-[O]=c 3.135
-[O]=[CH]C 0
-[O]=C(C)C 0
-[O]=[CH0](C)[A;!6] 0
-[O]=[CH]N 0
-[O]=[CH]O 0
-[O]=[CH2] 0
-[O]=[CX2]=O 0
-[O]=[CH]c 0.2215
-[O]=C(C)c 0.2215
-[O]=C(c)c 0.2215
-[O]=[CH0](c)[a!#6] 0.2215
-[O]=[CH0](c)[A!#6] 0.2215
-[O]=[CH0](C)[a!#6] 0.2215
-[O]=C([A!#6])[A!#6] 0.389
-[O]=C([A!#6])[a!#6] 0.389
-[O]=C([a!#6])[a!#6] 0.389
-[O-1]C(=O) 0.6865
-[#9-0] 1.108
-[#17-0] 5.853
-[#35-0] 8.927
-[#53-0] 14.02
-[#9-*] 1.108
-[#17-*] 5.853
-[#35-*] 8.927
-[#53-*] 14.02
-[#53+*] 14.02
-[#15] 6.92
-[S-0] 7.591
-[S-*] 7.365
-[S+*] 7.365
-[s] 6.691
-[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] -0.3808
\ No newline at end of file |