HORACE - AN AUTOMATIC SYSTEM FOR THE HIERARCHICAL-CLASSIFICATION OF CHEMICAL-REACTIONS

An automatic system for hierarchically classifying chemical reactions is presented. A detailed analysis Of the classification of reactions based first on topological and then on physicochemical features is performed on two data sets. Each of these studies is concluded with an analysis of the hierarchical classification produced by the HORACE algorithm which combines both approaches in a synergistic manner. Searching and updating of reaction hierarchies is then demonstrated with the hierarchies produced for the two data sets by the HORACE algorithm. The reaction hierarchies provide an efficient access to reaction information. They indicate the major reaction types for a given reaction scheme, define the scope of a reaction type, allow one to find unusual reactions, and can help in locating the reactions most relevant for a given problem.