Rose, J.R.; Gasteiger, J.: HORACE: an automatic system for the hierarchical classification of chemical reactions (1994)
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- Abstract
- Describes an automatic classification system for classifying chemical reactions. A detailed study of the classification of chemical reactions, based on topological and physicochemical features, is followed by an analysis of the hierarchical classification produced by the HORACE algorithm (Hierarchical Organization of Reactions through Attribute and Condition Eduction), which combines both approaches in a synergistic manner. The searching and updating of reaction hierarchies is demonstrated with the hierarchies produced for 2 data sets by the HORACE algorithm. Shows that reaction hierarchies provide an efficient access to reaction information and indicate the main reaction types for a given reaction scheme, define the scope of a reaction type, enable searchers to find unusual reactions, and can help in locating the reactions most relevant for a given problem
