Mercurial > repos > marcel > caddsuite_linux_x86_64

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

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
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
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:bac3c274238f
1 ##############################################################################
2 # #
3 # Open Babel file: aromatic.txt # # #
4 # #
5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
6 # Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison #
7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
8 # #
9 # SMARTS patterns with minimum and maximum pi-electrons contributed to an #
10 # aromatic system (used by typer.cpp:OBAromaticTyper) #
11 # The LAST PATTERN MATCHED is used to assign values, so that patterns should #
12 # be ordered from more general to more specific #
13 # #
14 ##############################################################################
15
16 #PATTERN MIN MAX
17
18 #carbon patterns
19 [#6rD2] 1 1
20 # exo ketone or alcohol -- don't know which
21 [#6rD3]~!@[#8] 0 1
22 [#6rD2+,#6rD3+] 1 1
23 [#6r]=@* 1 1
24 [#6rD3]=!@* 1 1
25 # external double bonds to hetero atoms contribute no electrons to the
26 # aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone
27 [#6rD3]=!@[!#6] 0 0
28 [#6rD3-] 2 2
29
30 #nitrogen patterns
31 [#7rD2] 1 2
32 [#7rD3] 1 2
33 [#7r](-@*)-@* 1 2
34 [#7rD2]=@* 1 1
35 [#7rD3+] 1 1
36 [#7rD3]=O 1 1
37 [#7rD2-] 2 2
38
39 #oxygen patterns
40 [#8r] 2 2
41 [#8r+] 1 1
42
43 #sulfur patterns
44 [#16rD2] 2 2
45 [#16rD2+] 1 1
46 [#16rD3]=!@O 2 2
47
48 #other misc patterns
49 # Accounts Chem Res 1978 11 p. 153
50 # phosphole, phosphabenzene (not v. aromatic)
51 [#15rD3] 2 2
52 # selenophene
53 [#34rD2] 2 2
54 # arsabenzene, etc. (*really* not v. aromatic)
55 #[#33rD3] 2 2
56 # tellurophene, etc. (*really* not v. aromatic)
57 #[#52rD2] 2 2
58 # stilbabenzene, etc. (very little aromatic character)
59 #[#51rD3] 2 2