Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches

A de Luca, D Horvath, G Marcou…

Index: Barton, John W.; Shepherd, Michael K. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986 , p. 961 - 966

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Citation Number: 10

Abstract

... Journal of Chemical ... The analysis of the SOM clusters proved chemically meaningful CGR substructures representing specific reaction signatures. ... 2.1Data Sets and Simulation Design The reaction DB used here represents a sample of 8544 chemical reactions of 9 classes ...