File: aromatic.txt

package info (click to toggle)
ghemical 1.01-2
  • links: PTS
  • area: main
  • in suites: sarge
  • size: 10,984 kB
  • ctags: 19,443
  • sloc: ansic: 69,073; cpp: 60,583; fortran: 35,324; sh: 5,419; makefile: 506; perl: 91
file content (34 lines) | stat: -rw-r--r-- 716 bytes parent folder | download 
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
 
################################################################################
#	                Open Babel file: aromatic.txt                          #
#                                                                              #
################################################################################
#PATTERN		MIN	MAX

#carbon patterns
[#6D2r+,#6D3r+]		1	1
[#6r]=@*		1	1
[#6rD3]=!@*		1	1
[#6rD3]=!@[!#6]		0	0
[#6rD3-]		2	2

#nitrogen patterns
[#7r](-@*)-@*  		2	2
[#7rD2]=@*		1	1
[#7D3+]			1	1
[#7rD3]=O		1	1
[#7D2-]			2	2

#oxygen patterns
[#8r]			2	2
[#8r+]			1	1

#sulfur patterns
[#16rD2]		2	2
[#16rD2+]		1	1
[#16rD3]=!@O		2	2

#other misc patterns
[#15rD3]		2	2
#[#34rD2]		2	2
#[#52rD2]		2	2