V. Serov, M. Elyashberg, L. Gribov
Apr 1, 1976
Citations
0
Influential Citations
22
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract A system of algorithms and programs permitting mathematical synthesis and comprehensive analysis of a complete set of isomeric structural formulae which satisfy a given empirical formula is described. The system offers the possibility of structure- generation control which enables structures belonging to specified classes of compounds to be generated and their topological characteristics to be investigated. For example, all cyclic compounds can be detected and their structural details (such as dimensions, the number of bonds of various multiplicity, the sequence of vertices, etc.) determined. Examples are given illustrating the applicability of the system. The possibility of using this system in prognosticating structures with specified properties is shown.