get.adjacency.matrix

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.

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

rcdk

Interface to the 'CDK' Libraries

Rajarshi Guha

Zachary Charlop-Powers

Emma Schymanski

get.adjacency.matrix function

<dl><dt>mol</dt>
<dd>A <code>jobjRef</code> object with Java class <code>IAtomContainer</code></dd></dl>

Arguments

Rajarshi Guha <a href="/link/rajarshi.guha%40gmail.com?package=rcdk&version=3.8.1" data-mini-rdoc="rcdk::rajarshi.guha@gmail.com">rajarshi.guha@gmail.com</a>

Author

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

<dl>

<dt>mol</dt>
<dd>A <code>jobjRef</code> object with Java class <code>IAtomContainer</code></dd>

</dl>

Rajarshi Guha <a href='mailto:rajarshi.guha@gmail.com'>rajarshi.guha@gmail.com</a>

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

Description

Usage

Value

Arguments

Author

See Also

Examples