Difference between revisions of "Atomtype"
From Open Babel
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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]]) | 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)== | ==Data ([[PATTY]] expert system)== | ||
| − | * [http:// | + | * [http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/data/atomtyp.txt?view=markup atomtyp.txt] |
Revision as of 12:40, 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)
