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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, 168 insertions, 0 deletions
diff --git a/java/joelib2/data/plain/MR.contributions b/java/joelib2/data/plain/MR.contributions new file mode 100644 index 0000000..45a47ff --- /dev/null +++ b/java/joelib2/data/plain/MR.contributions @@ -0,0 +1,168 @@ +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
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