Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/OpenBabel/aromatic.txt @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author | marcel |
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date | Tue, 07 Jun 2011 16:43:30 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/OpenBabel/aromatic.txt Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,59 @@ +############################################################################## +# # +# 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