set.atom.types

Set the CDK atom types for all atoms in the molecule.

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

set.atom.types function

<dl><dt>mol</dt>
<dd>The molecule whose atoms should be typed</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

set.atom.types — set.atom.types

<dl>

<dt>mol</dt>
<dd>The molecule whose atoms should be typed</dd>

</dl>

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

set.atom.types: set.atom.types

Description

Usage

Value

Arguments

Author

Details