COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC-REACTIONS .22. THE GENERATION AND USE OF 3-DIMENSIONAL STRUCTURES

The CAMEO computer program, which predicts the products of organic rea ctions, has been enhanced to include the generation and analysis of th ree-dimensional molecular structures. This required the development of a new interface for molecular visualization and manipulation. The con version of two-dimensional atom and bond tables to three-dimensional r epresentations has been accomplished by fast molecular modeling techni ques originally implemented in the STRFIT program of Saunders. Along w ith providing structural information directly to the user, the module generates perceptual data based on spatial analysis of molecules. This information can then be used in the refined evaluation of the likelih ood of reactions. Examples are provided for carbocation rearrangements and reductions of ketones and C-C double bonds.