EXHAUSTIVE GENERATION OF ORGANIC ISOMERS .2. CYCLIC STRUCTURES - NEW COMPACT MOLECULAR CODE

A selective generation and enumeration program for cyclic isomers, CAMGEC, is presented. The only input to this system is the molecular formula which allows for calculation of isomer characteristics such as number of rings or multiple bonds or a combination of the two. Generation could be done on one of these options or on all of them. Exhaustive generation process is based on graph theory and on a new concept of tuple notation. A filtration process, based on a decomposition-recomposition principle, for discarding repetitive structures is applied over trees specially defined for cyclic compounds that include multiple bonds and heteroatoms with multiple valencies. Selective generation could be done over one or over all of the following parameters: (a) isomer characteristics, (b) one or more selected patterns, and (c) level or degree value of the root vertex. CAMGEC'S performance shows its potential applicability in areas such as molecular design, organic synthesis, and structure elucidation.