Difference between revisions of "Atomtype"

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(link to SVN repository corrected)
(Data (PATTY expert system): types.txt added)
 
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==Data ([[PATTY]] expert system)==
 
==Data ([[PATTY]] expert system)==
 
* [http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/data/atomtyp.txt?view=markup atomtyp.txt]
 
* [http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/data/atomtyp.txt?view=markup atomtyp.txt]
 +
* [http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/data/types.txt?view=markup types.txt]

Latest revision as of 12:41, 1 December 2009

The atom typing algorithm is based on a flexible PATTY expert system (Article:bs93). This assignment requires previously assigned Aromaticity and Hybridisation informations. Some basic atom typing rules were e.g. published by (Article:ksfams96)

Data (PATTY expert system)