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comparison CADDSuite/data/OpenBabel/ringtyp.txt @ 0:bac3c274238f

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Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author marcel
date Tue, 07 Jun 2011 16:43:30 -0400
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1 ##############################################################################
2 # #
3 # Open Babel file: ringtyp.txt #
4 # #
5 # Copyright (c) 2007 Tim Vandermeersch #
6 # Part of the Open Babel package, under the GNU General Public License (GPL)#
7 # #
8 # SMARTS patterns for ring typing (used by typer.cpp:OBRingTyper) #
9 # (involved in MMFF94 atom typing, among other things) #
10 # #
11 # RINGTYP: used to assign the ring types #
12 # #
13 ##############################################################################
14
15 #
16 # 5 membered rings
17 #
18 # ring name smarts pattern
19 RINGTYP thiophene s1cccc1
20 RINGTYP furan o1cccc1
21 RINGTYP pyrrole n1cccc1
22
23 RINGTYP thiazole s1c[nD2]cc1
24 RINGTYP thiazole_cation s1c[nD3]cc1 # needed by MMFF
25 RINGTYP oxazole o1c[nD2]cc1
26 RINGTYP oxazole_cation o1c[nD3]cc1 # needed by MMFF
27 RINGTYP imidazole [nD3]1c[nD2]cc1
28 RINGTYP imidazole_cation [nD3]1c[nD3]cc1 # needed by MMFF
29
30 RINGTYP isothiazole s1[nD2]ccc1
31 RINGTYP isothiazole_cation s1[nD3]ccc1 # needed by MMFF
32 RINGTYP isoxazole o1[nD2]ccc1
33 RINGTYP isoxazole_cation o1[nD3]ccc1 # needed by MMFF
34 RINGTYP pyrazole [nD3]1[nD2]ccc1
35 RINGTYP pyrazole_anion [nD2]1[nD2]ccc1 # needed by MMFF
36
37
38 RINGTYP 1,2,3-thiadiazole s1[nD2][nD2]cc1
39 RINGTYP 1,2,3-thiadiazole_cation s1[nD2][nD3]cc1 # needed by MMFF
40 RINGTYP 1,2,4-thiadiazole s1[nD2]c[nD2]c1
41 RINGTYP 1,2,4-thiadiazole_cation s1[nD2]c[nD3]c1 # needed by MMFF
42 RINGTYP 1,3,4-thiadiazole s1c[nD2][nD2]c1
43 RINGTYP 1,3,4-thiadiazole_cation s1c[nD2][nD3]c1 # needed by MMFF
44
45 RINGTYP 1,2,3-oxadiazole o1[nD2][nD2]cc1
46 RINGTYP 1,2,3-oxadiazole_cation o1[nD2][nD3]cc1 # needed by MMFF
47 RINGTYP 1,2,4-oxadiazole o1[nD2]c[nD2]c1
48 RINGTYP 1,2,4-oxadiazole_cation o1[nD2]c[nD3]c1 # needed by MMFF
49
50 RINGTYP 1,2,3-triazole [nD3]1[nD2][nD2]cc1
51 RINGTYP 1,2,3-triazole_anion [nD2]1[nD2][nD2]cc1 # needed by MMFF
52 RINGTYP 1,2,4-triazole [nD3]1[nD2]c[nD2]c1
53 RINGTYP 1,2,4-triazole_anion [nD2]1[nD2]c[nD2]c1 # needed by MMFF
54 RINGTYP 1,3,4-triazole [nD3]1c[nD2][nD2]c1
55 RINGTYP 1,3,4-triazole_cation [nD3]1c[nD3][nD2]c1 # needed by MMFF
56
57 RINGTYP 1,2,3,4-tetrazole [nD3]1[nD2][nD2][nD2]c1
58 RINGTYP 1,2,3,4-tetrazole_cation [nD3]1[nD2][nD2][nD3]c1 # needed by MMFF
59 RINGTYP 1,2,3,5-tetrazole [nD3]1[nD2][nD2]c[nD2]1
60 RINGTYP 1,2,3,5-tetrazole_anion [nD2]1[nD2][nD2]c[nD2]1 # needed by MMFF
61
62 #
63 # 6 membered rings
64 #
65 # ring name smarts pattern
66 RINGTYP benzene c1ccccc1
67 RINGTYP pyridine n1ccccc1
68 RINGTYP pyridazine n1ncccc1
69 RINGTYP pyrimidine n1cnccc1
70 RINGTYP pyrazine n1ccncc1
71 #