Systems theory as a conceptual and organizational framework for computational and inferential chemistry

Lacy, Mark E.

doi:10.1021/ed063p392

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1988

1993

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Cited by 3 publications

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Représentation Dynamique des Objets de la Chimie

Sana

Leroy²

1988

Bulletin des Soc Chimique

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In this work, we consider a frame of multirepresentation for the molecules and the supermolecules. This is an open architecture based on graphs and lists which enables the storage and the handling of the information about chemical species at different levels of fullness and accuracy. From viewpoint of systems theory, it is a conceptual framework for a set of interrelated components involving processes. This gives a simple picture for the backward inference as the shortest path in a graph where vertices are components of the multirepresentation and directed edges are interconversion processes. Moreover, this viewpoint corresponds to a dynamical frame for a chemical knowledge based system. Finally, we consider more carefully the electronic representation process; we describe it as a set of sequential rules which produces electron distribution in molecules, ions and radicals.

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