rcdk: get.connection.matrix – R documentation

Become an expert in R — Interactive courses, Cheat Sheets, certificates and more!

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)

Arguments

mol

A jobjRef object with Java class IAtomContainer

Value

A N \times N numeric matrix

Author(s)

Rajarshi Guha rajarshi.guha@gmail.com

Examples

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

rcdk

Interface to the 'CDK' Libraries

v3.5.0

LGPL

Authors

Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb]

Initial release

2020-03-06