EXHAUSTIVE GENERATION OF ORGANIC ISOMERS .3. ACYCLIC, CYCLIC, AND MIXED COMPOUNDS

A program has been designed which allows for the exhaustive and nonredundant generation and enumeration of organic compounds with cyclic, acyclic, and mixed structures which may contain heteroatoms of variable valence and multiple bonds. Filtering of redundant structures is achieved by use of a disconnection-connection algorithm based on a new tree representation concept of a cyclic graph and on a special N-tuple code for these compounds derived from graph theory. Specific algorithms based on a depth first search (DFS) strategy are developed and applied for making the generation process of mixed isomers selective. The molecular formula is the only data required for making the program to work. One or more structural patterns could be used for that, having multiple bonds, cycles, and heteroatoms with different valencies in the same pattern. These facilities make the program to be a useful tool for molecular design, organic synthesis, structure elucidation, structure-activity relationships, and other applications. The program, CAMGEC, has been written in C under Unix in a very friendly menu driven way.