Read e-book online Applications of Graphs in Chemistry and Physics PDF

By J. W. Kennedy, Louis V. Quintas

ISBN-10: 0444705139

ISBN-13: 9780444705136

It's been stated that smooth molecular concept is based on primarily graph-like types positioned in a few acceptable embedding area. the assumption might be prolonged to actual conception, and it really is this that offers the raison d'etre for this selection of papers. this day there's virtually no department of chemistry, together with its more moderen relations in polymer technological know-how and biology, that isn't enriched by means of (or enriching) the mathematical idea of graphs. The effect of graph-theoretical pondering in physics has, with a few extraordinary exceptions, built extra slowly. In 1847, G.R. Kirchoff based the idea of electric networks as a graph-theoretical constitution, and hence additionally made major contributions to the math of graph concept. this practice has persisted into the more recent sciences resembling telecommunications, machine technology and data technological know-how.

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Extra info for Applications of Graphs in Chemistry and Physics

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Variable nodes and fragments. From [39]. The guest graph embeds in the host graph. The hydrogen and carbon atoms in the guest map to the obvious atoms in the host; the two variable nodes labeled ‘$’ both correspond to the same fragment in the host graph, an eight node subgraph constituting the rest of the host. ‘$N \ where N is an integer, is represented as RN in chemistry literature, a molecular structure variable. 2. Selecting reactions Attribute determination In order for the program to know which types of reactions to select for a par­ ticular compound, it must first determine the attributes of that compound.

Consequently, nearest neighbors with isomorphic skeletal graphs may have quite different biological properties or chemical reactivity profiles. In view of the power of the method in rejecting dissimilar structures, our goal is to improve the selection of neighbors which have similar chemical properties and biological action. We are continuing our exploration of additional molecular descriptors which can be incorporated into structure space coordinates through principal component analysis and improve the chemical meaning of distance.

18 (1956) 237-253. [78] K. Varmuza, Pattern Recognition in Chemistry (Springer, New York, 1980). [79] H. Wiener, Structural determination of paraffin boiling point, J. Am. Chem. Soc. 69 (1947) 17-20. L. Wilkins and M. Randic, A graph theoretical approach to structure-property and structureactivity correlations, Theoret. Chim. ) 58 (1980) 45-68. [81] M. C. Jurs, Computer-assisted structure-activity studies of chemical carcinogens: a polycyclic aromatic hydrocarbon data set, Toxicol. Appl. Pharmacol.

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Applications of Graphs in Chemistry and Physics by J. W. Kennedy, Louis V. Quintas

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