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<title>Chemical Entities as R Objects • chents</title>
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<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 'PythonInR', 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, made available under the GNU public license. This means:</p>
<div class="sourceCode" id="cb1"><pre class="sourceCode R"><code class="sourceCode r"><a class="sourceLine" id="cb1-1" data-line-number="1">This program is free software<span class="op">:</span><span class="st"> </span>you can redistribute it and<span class="op">/</span>or modify it under</a>
<a class="sourceLine" id="cb1-2" data-line-number="2">the terms of the GNU General Public License as published by the Free Software</a>
<a class="sourceLine" id="cb1-3" data-line-number="3">Foundation, either version <span class="dv">3</span> of the License, <span class="kw">or</span> (at your option) any later</a>
<a class="sourceLine" id="cb1-4" data-line-number="4">version.</a>
<a class="sourceLine" id="cb1-5" data-line-number="5"></a>
<a class="sourceLine" id="cb1-6" data-line-number="6">This program is distributed <span class="cf">in</span> the hope that it will be useful, but WITHOUT</a>
<a class="sourceLine" id="cb1-7" data-line-number="7">ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS</a>
<a class="sourceLine" id="cb1-8" data-line-number="8">FOR A PARTICULAR PURPOSE. See the GNU General Public License <span class="cf">for</span> more</a>
<a class="sourceLine" id="cb1-9" data-line-number="9">details.</a>
<a class="sourceLine" id="cb1-10" data-line-number="10"></a>
<a class="sourceLine" id="cb1-11" data-line-number="11">You should have received a copy of the GNU General Public License along with</a>
<a class="sourceLine" id="cb1-12" data-line-number="12">this program. If not, see <span class="op"><</span>http<span class="op">:</span><span class="er">//</span>www.gnu.org<span class="op">/</span>licenses<span class="op">/</span><span class="er">></span></a></code></pre></div>
<div id="features" class="section level2">
<h2 class="hasAnchor">
<a href="#features" class="anchor"></a>Features</h2>
<ul>
<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>
</ul>
<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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<h2>Links</h2>
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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>GPL</li>
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<h2>Developers</h2>
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<li>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
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