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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.">
<title>Chemical Entities as R Objects • chents</title>
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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.">
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<div class="page-header"><h1 id="chents">chents<a class="anchor" aria-label="anchor" href="#chents"></a>
</h1></div>
<p><a href="https://app.travis-ci.com/github/jranke/chents" class="external-link"><img src="https://travis-ci.com/jranke/chents.svg?branch=main" alt="Build Status"></a> <a href="https://app.codecov.io/gh/jranke/chents" class="external-link"><img src="https://codecov.io/github/jranke/chents/branch/main/graphs/badge.svg" alt="codecov"></a></p>
<p>The R package <strong>chents</strong> provides some utilities for working with chemical entities in R.</p>
<div class="section level2">
<h2 id="features">Features<a class="anchor" aria-label="anchor" href="#features"></a>
</h2>
<ul>
<li>Some chemical information is retrieved from the PubChem website using the webchem package</li>
<li>If Python and RDKit (> 2015.03) are installed and configured for use with ‘reticulate’, some basic chemoinformatics functions 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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<h2 id="examples">Examples<a class="anchor" aria-label="anchor" href="#examples"></a>
</h2>
<p>Some examples are available from the <a href="https://pkgdown.jrwb.de/chents/reference">reference on jrwb.de</a>.</p>
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<li>GPL</li>
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<li><a href="authors.html#citation">Citing chents</a></li>
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<h2 data-toc-skip>Developers</h2>
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<li>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
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<p>Developed by Johannes Ranke.</p>
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