Digital Chemistry: Molecular Numbers and Digital Indices of Chemical Reactions

摘要

The maximum possible compact notation of chemical formulas is of great importance for representation and computer processing of chemical information. The first attempt to develop such a notation was the Geneva nomenclature. The currently used nomenclature is the SMILES system for writing formulas of organic compounds (IUPAC system) [1,2]. In this system, the number of (literal and digital) symbols that is necessary for coding the formula of a molecule increases proportionally to the squared number of atoms forming the molecule. Previously [3], a method was proposed for linear notation of molecular formulas in terms of graph theory using a specially proven theorem. Although this work received further development [4—8] in graph theory (in particular, for studying the isomorphism of graphs), this method has not been used for representing chemical formulas in practice because of its complexity.