Abstract
A method to generate chemical structures is presented. It is based on BCT representation of chemical structures, labeling nodes of bipartite graphs (BCT) corresponding to blocks, and allocating cutpoints in the blocks. The programs were implemented in FORTRAN on a ACOS-900 computer, and the spectral data were edited from EPA/NIH Mass Spectral Database (1975 edition, about 11 300 records). BCT file is organized according to parameters m,n as shown in Table I. The execution speed of structure generation depends on the times of orbit computation in the generation stages such as BCT labeling, cutpoint assignment, and connecting blocks. Apparently orbits should be computed for each node of a generation tree except leaves, so the number of orbits computation equals the number of nodes (not leaves) of generation trees. The execution time of orbit computation depends on the number of vertexes and the symmetric degree of the graph, so we prepared three types of programs for orbit computation. This method of structure generation is useful for automatic structure elucidation and constitutes a part of AS AS MAS.
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