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Chemical equation representation as directed graph | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Chemical equation representation as directed graph

Author(s): M. Yamuna and A. Elakkiya

One of the major issues in formalizing the dynamics of chemical reactions is that the graph representa tion of such reactions is not immediate. This is due to the case that chemical equations involve more than one reac tants and products can also be more than one. Over the last d ecade, an increased attention to reaction dynamics, combined with the intensive application of computers, mathem atical modeling of chemical processes, has brought graph theory to the forefront of research. It offers an a dvanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. This paper proposes an elegant method of represent ing a chemical equation as directed graph.


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