Difference between revisions of "Atomtype"

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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://cvs.sourceforge.net/viewcvs.py/openbabel/openbabel/data/atomtyp.txt?view=markup atomtyp.txt]
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* [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)

Data (PATTY expert system)