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tim |
2459 |
############################################################################## |
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# # |
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# Open Babel file: aromatic.txt # |
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# # |
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# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # |
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# Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison # |
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# Part of the Open Babel package, under the GNU General Public License (GPL)# |
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# # |
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# SMARTS patterns with minimum and maximum pi-electrons contributed to an # |
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# aromatic system (used by typer.cpp:OBAromaticTyper) # |
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# The LAST PATTERN MATCHED is used to assign values, so that patterns should # |
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# be ordered from more general to more specific # |
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# # |
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############################################################################## |
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#PATTERN MIN MAX |
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#carbon patterns |
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[#6rD2] 1 1 |
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# exo ketone or alcohol -- don't know which |
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[#6rD3]~!@[#8] 0 1 |
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[#6rD2+,#6rD3+] 1 1 |
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[#6r]=@* 1 1 |
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[#6rD3]=!@* 1 1 |
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# external double bonds to hetero atoms contribute no electrons to the |
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# aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone |
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[#6rD3]=!@[!#6] 0 0 |
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[#6rD3-] 2 2 |
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#nitrogen patterns |
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[#7rD2] 1 2 |
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[#7rD3] 1 2 |
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[#7r](-@*)-@* 2 2 |
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[#7rD2]=@* 1 1 |
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[#7rD3+] 1 1 |
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[#7rD3]=O 1 1 |
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[#7rD2-] 2 2 |
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#oxygen patterns |
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[#8r] 2 2 |
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[#8r+] 1 1 |
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#sulfur patterns |
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[#16rD2] 2 2 |
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[#16rD2+] 1 1 |
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[#16rD3]=!@O 2 2 |
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#other misc patterns |
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# Accounts Chem Res 1978 11 p. 153 |
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# phosphole, phosphabenzene (not v. aromatic) |
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[#15rD3] 2 2 |
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# selenophene |
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[#34rD2] 2 2 |
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# arsabenzene, etc. (*really* not v. aromatic) |
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#[#33rD3] 2 2 |
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# tellurophene, etc. (*really* not v. aromatic) |
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#[#52rD2] 2 2 |
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# stilbabenzene, etc. (very little aromatic character) |
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#[#51rD3] 2 2 |
