huXuID: Hu-Xu ID number

Description Usage Arguments Value Author(s) References Examples

Description

This method calculates the Hu-Xu ID number.

Usage

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huXuID(g, deg=NULL)

Arguments

g

a graph as a graphNEL object. Each edge must have a "bond" data attribute containing one of the values 1 (single bond), 2 (double bond), 3 (triple bond) or 1.5 (aromatic bond), and each vertex must have an "atom" data attribute specifying its atomic number or chemical symbol.

deg

the degree of each node of g. Will be automatically calculated if not supplied.

Value

The resulting floating point value is computed from weighted path sums based on the vertex degree, the atomic numbers, and edge multiplicity.

Author(s)

Michael Schutte

References

C. Hu and L. Xu. On Hall and Kier's Topological State and Total Topological Index. Journal of Chemical Information and Computer Sciences, 34(6):1251-1258, 1994

Examples

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set.seed(987)
g <- randomEGraph(LETTERS[1:10], 0.3)

edgeDataDefaults(g, "bond") <- 1
edgeData(g, "B", "I", "bond") <- 2
edgeData(g, "A", "F", "bond") <- 1.5

nodeDataDefaults(g, "atom") <- 6
nodeData(g, "A", "atom") <- 8

huXuID(g)


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