Machine learning of generic reactions: 2. toward an advanced computer representation of chemical reactions

Abstract

This paper discusses the requirements a computer representation of organic reactions should satisfy in order to be adapted to the machine learning of generic reactions. Existing formalisms are classified and analyzed in relation with their characteristics and their use. A new representation is introduced and described: RECOUR (REpresentation COmpacte et Unifiée des Réactions = Compact and Unified Representation of Reactions).