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comparison CADDSuite-1.0.1/data/OpenBabel/aromatic.txt @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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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