QuACN (version 1.8.0)

bondOrderID: Conventional bond order ID number

Description

This method calculates the conventional bond order ID number.

Usage

bondOrderID(g)

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).

Value

takes the different bonds into account.

References

M. Randi\'c and P. Jurs. On a Fragment Approach to Structure-activity Correlations. Quantitative Structure-Activity Relationships, 8(1):39-48, 1989

Examples

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

bondOrderID(g)