Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite-1.6/data/OpenBabel/ringtyp.txt @ 10:eda78e0f5df6 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
children
comparison
equal deleted inserted replaced
9:488032d372e1 10:eda78e0f5df6
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 #