Computer-based structure generation

The program HOUDINI has been designed to construct all structures consistent with structural implications of spectroscopic and other properties of an unknown molecule. With the advent of HOUDINI, a new method of computer structure generation, called convergent structure generation, has been developed that addresses the limitations of earlier methods. Several features of HOUDINI are noteworthy: an integrated application of the collective substructural information; the use of parallel atom groups for a highly efficient handling of alternative substructural inferences; and a managed structure generation procedure designed to build required structural features early in the process. A number of complex structure elucidation problems were solved using the HOUDINI-based comprehensive structure elucidation system. The program performance suggests that convergent structure generation is effective in solving structure problems where much of the input to the structure generator is highly ambiguous, i.e., expressed as families of alternative substructural inferences.