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rcdk (version 3.8.1)

get.connection.matrix: Get connection matrix for a molecule.

Description

The connection matrix for a molecule with \(N\) non-hydrogen atoms is an \(N \times N\) matrix where the element [\(i\),\(j\)] is set to the bond order if atoms \(i\) and \(j\) are connected by a bond, otherwise set to 0.

Usage

get.connection.matrix(mol)

Value

A \(N \times N\) numeric matrix

Arguments

mol

A jobjRef object with Java class IAtomContainer

Author

Rajarshi Guha rajarshi.guha@gmail.com

See Also

get.adjacency.matrix

Examples

Run this code
m <- parse.smiles("CC=C")[[1]]
get.connection.matrix(m)

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