Computer-assisted bilateral solution of chemical problems and generation of reaction networks☆

Abstract The theory of the bond/electron and reaction matrices, a mathematical model of the logical structure of constitutional chemistry, serves as the basis of a new generation of strictly logic-oriented programs for the solution of a variety of chemical problems without the use of any detailed empirical chemical information. These programs are interactive, have comfortable usermenus, and are implemented under the operating system MS-DOS on an IBM-compatible personal computer. The first representatives of the new generation are an improved version of IGOR (interactive generation of organic reactions) which “invents” chemical structures and reactions, and RAIN (reaction and intermediates networks) which generates, in a bilateral approach, pathways of chemical reactions and sequences of reactions from their given starting materials and products.