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

View source: R/matrix.R

get.adjacency.matrixR Documentation

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 rajarshi.guha@gmail.com

See Also

get.connection.matrix

Examples

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

rcdk documentation built on Sept. 26, 2022, 5:09 p.m.