Description Usage Arguments Value Author(s) References Examples
This method calculates the conventional bond order ID number.
1 | bondOrderID(g)
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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). |
The resulting floating point number is a weighted path sum which takes the different bonds into account.
Michael Schutte
M. Randi\'c and P. Jurs. On a Fragment Approach to Structure-activity Correlations. Quantitative Structure-Activity Relationships, 8(1):39-48, 1989
1 2 3 4 5 6 7 8 | 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)
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