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<!DOCTYPE html>
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<title>Chemical Entities as R Objects • chents</title>
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<script src="pkgdown.js"></script><meta property="og:title" content="Chemical Entities as R Objects">
<meta property="og:description" content="Utilities for dealing with chemical entities and associated
data as R objects. If Python and RDKit (> 2015.03) are installed and
configured for use with reticulate, some basic chemoinformatics functions
like the calculation of molecular weight and plotting of chemical
structures in R graphics are available. For plotting, you need
grConvert (https://sjp.co.nz/projects/grconvert) which is not on CRAN.">
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<div class="page-header"><h1 class="hasAnchor">
<a href="#chents" class="anchor"></a>chents</h1></div>
<p>The R package <strong>chents</strong> provides some utilities for working with chemical entities in R.</p>
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<h2 class="hasAnchor">
<a href="#features" class="anchor"></a>Features</h2>
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<li>Some chemical information is retrieved from the PubChem website using the webchem package</li>
<li>If PythonInR is installed and configured, and RDKit is available via PythonInR, some additional chemical information is computed and a 2D graph can be plotted</li>
<li>Additional information can be read from a local .yaml file</li>
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<p>Some examples are available from the <a href="http://pkgdown.jrwb.de/chents/reference">reference on jrwb.de</a>.</p>
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<li>Browse source code at <br><a href="https://github.com/jranke/chents/">https://github.com/jranke/chents/</a>
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<li>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
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