Atomtype

From Open Babel
Revision as of 12:40, 1 December 2009 by Joerg Kurt Wegner (Talk | contribs) (link to SVN repository corrected)

Jump to: navigation, search

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)