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Principles for structure generation of organic isomers from molecular formula

✍ Scribed by Chang-Yu Hu; Lu Xu

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
710 KB
Volume
298
Category
Article
ISSN
0003-2670

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✦ Synopsis

An expert system for the elucidation of the structure of organic compounds (ESESOC) has been developed. The heart of the ESESOC is formed by the structure generator as an integral part, which receives the specific type of information (molecular formula, substructure constraints, etc.) and produces an exhaustive and irredundant list of candidate structures. In this article, the principle of structure generation of organic isomers from molecular formula in the ESESOC system is described. Two types of structure fragments, component and segment, are introduced. The combinatorial algorithms for the composition and partition of integer are applied to decompose the molecular formula into component vectors and segment sets. For the generation of all candidate structures, the bonding adjacency matrix was filled by using a heuristic depth-first method to search the structure generation tree.

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