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<title>Chemical Entities as R Objects • chents</title>
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<meta name="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.">
<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.">
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<div class="page-header"><h1 id="chents">chents<a class="anchor" aria-label="anchor" href="#chents"></a>
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<p>The R package <strong>chents</strong> provides some utilities for working with chemical entities in R.</p>
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<h2 id="features">Features<a class="anchor" aria-label="anchor" href="#features"></a>
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<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>
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<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>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
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