1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
|
VENDOR: http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.4 $
RELEASE_DATE: $Date: 2005/02/08 20:25:34 $
########################################################################
# 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.
########################################################################
#PATTERN MIN MAX
#carbon patterns
[#6Q2r+,#6Q3r+] 1 1
[#6r]=@* 1 1
[#6rQ3]=!@* 1 1
# external double bonds to hetero atoms contribute no electrons to the
# aromatic system. This makes sense, because chinoid systems are non-
# aromatic, e.g. 1,4-Benzochinon
[#6rQ3]=!@[!#6] 0 0
[#6rQ3-] 2 2
#nitrogen patterns
[#7r](-@*)-@* 2 2
[#7rQ2]=@* 1 1
[#7Q3+] 1 1
[#7rQ3]=O 1 1
[#7Q2-] 2 2
#oxygen patterns
[#8r] 2 2
[#8r+] 1 1
#sulfur patterns
[#16rQ2] 2 2
[#16rQ2+] 1 1
[#16rQ3]=!@O 2 2
#other misc patterns
[#15rQ3] 2 2
#[#34rQ2] 2 2
#[#52rQ2] 2 2
|
