Difference between revisions of "Atomtype"
From Open Babel
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(→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 13:41, 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)
