get.adjacency.matrix: Get adjacency matrix for a molecule.
In rcdk: Interface to the 'CDK' Libraries
get.adjacency.matrix R 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 July 9, 2023, 7:27 p.m.
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| get.adjacency.matrix | R 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 |
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)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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