Mercurial > repos > marcel > caddsuite_linux_x86_64
view CADDSuite/data/OpenBabel/aromatic.txt @ 0:bac3c274238f
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 |
line wrap: on
line source
############################################################################## # # # Open Babel file: aromatic.txt # # # # # # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # # Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison # # Part of the Open Babel package, under the GNU General Public License (GPL)# # # # SMARTS patterns with minimum and maximum pi-electrons contributed to an # # aromatic system (used by typer.cpp:OBAromaticTyper) # # The LAST PATTERN MATCHED is used to assign values, so that patterns should # # be ordered from more general to more specific # # # ############################################################################## #PATTERN MIN MAX #carbon patterns [#6rD2] 1 1 # exo ketone or alcohol -- don't know which [#6rD3]~!@[#8] 0 1 [#6rD2+,#6rD3+] 1 1 [#6r]=@* 1 1 [#6rD3]=!@* 1 1 # external double bonds to hetero atoms contribute no electrons to the # aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone [#6rD3]=!@[!#6] 0 0 [#6rD3-] 2 2 #nitrogen patterns [#7rD2] 1 2 [#7rD3] 1 2 [#7r](-@*)-@* 1 2 [#7rD2]=@* 1 1 [#7rD3+] 1 1 [#7rD3]=O 1 1 [#7rD2-] 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 # Accounts Chem Res 1978 11 p. 153 # phosphole, phosphabenzene (not v. aromatic) [#15rD3] 2 2 # selenophene [#34rD2] 2 2 # arsabenzene, etc. (*really* not v. aromatic) #[#33rD3] 2 2 # tellurophene, etc. (*really* not v. aromatic) #[#52rD2] 2 2 # stilbabenzene, etc. (very little aromatic character) #[#51rD3] 2 2