This article discusses the nature of mathematical chemistry, discrete mathematical chemistry in particular. Molecules and macromolecules can be represented by model objects using methods of discrete mathematics, e.g., graphs and matrices. Mathematical formalisms are further applied on the model objects to distill various quantitative characteristics. The end product of such an exercise can be a better understanding of chemistry, the development of quantitative scales for qualitative notions of chemistry, or an illumination of the structural basis of chemical and biological properties. The aforementioned aspects of mathematical chemistry are discussed based on my own practitioner's perspective. Keywords: molecular graph, mathematical chemistry, quantitative structure-activity relationship (QSARs).
...MoreDescription Includes a brief history of mathematical and chemical concepts but focuses on late twentieth century development and justification of mathematical modeling within chemistry.
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