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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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<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"><pre class="sourceCode R"><code class="sourceCode r">This program is free software:<span class="st"> </span>you can redistribute it and/or modify it under
the terms of the GNU General Public License as published by the Free Software
Foundation, either version <span class="dv">3</span> of the License, <span class="kw">or</span> (at your option) any later
version.
This program is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
details.
You should have received a copy of the GNU General Public License along with
this program. If not, see <http:<span class="er">//</span>www.gnu.org/licenses/<span class="er">></span></code></pre></div>
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<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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<h2>License</h2>
<p>GPL</p>
<h2>Developers</h2>
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<li>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
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