get.adjacency.matrix {rcdk}

Get adjacency matrix for a molecule.

Description

The adjacency matrix for a molecule with N non-hydrogen atoms is an N \times N matrix where the element [i,j] is set to 1 if atoms i and j are connected by a bond, otherwise set to 0.

Usage

get.adjacency.matrix(mol)

Arguments

mol

A jobjRef object with Java class IAtomContainer

Value

A N \times N numeric matrix

Author(s)

Rajarshi Guha [e-mail]

See Also

get.connection.matrix

Examples

m <- parse.smiles("CC=C")[[1]]
get.adjacency.matrix(m)