eval.desc

Compute descriptor values for a set of molecules

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

eval.desc function

<dl><dt>molecules</dt>
<dd>A `list` of molecule objects</dd>
<dt>which.desc</dt>
<dd>A character vector listing descriptor class names</dd>
<dt>verbose</dt>
<dd>If `TRUE`, verbose output</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

Compute descriptor values for a set of molecules — eval.desc

<dl>

<dt>molecules</dt>
<dd>A `list` of molecule objects</dd>


<dt>which.desc</dt>
<dd>A character vector listing descriptor class names</dd>


<dt>verbose</dt>
<dd>If `TRUE`, verbose output</dd>

</dl>

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

eval.desc: Compute descriptor values for a set of molecules

Description

Usage

Value

Arguments

Author