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diff --git a/docs/index.html b/docs/index.html index 179c6d9..6734586 100644 --- a/docs/index.html +++ b/docs/index.html @@ -49,7 +49,7 @@ <main id="main" class="col-md-9"><div class="section level1"> <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/jranke/chents" class="external-link"><img src="https://app.travis-ci.com/jranke/chents.svg?token=Sq9VuYWyRz2FbBLxu6DK&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><a href="https://pkgdown.jrwb.de/chents/"><img src="https://img.shields.io/badge/docs-jrwb.de-blue.svg" alt="Online documentation"></a> <a href="https://jranke.r-universe.dev/chents" class="external-link"><img src="https://jranke.r-universe.dev/badges/chents" alt="R-Universe status"></a> <a href="https://app.travis-ci.com/jranke/chents" class="external-link"><img src="https://app.travis-ci.com/jranke/chents.svg?token=Sq9VuYWyRz2FbBLxu6DK&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> @@ -61,9 +61,25 @@ </ul> </div> <div class="section level2"> +<h2 id="installation">Installation<a class="anchor" aria-label="anchor" href="#installation"></a> +</h2> +<p>You can conveniently install chents from the repository kindly made available by the R-Universe project:</p> +<pre><code><span><span class="fu"><a href="https://rdrr.io/r/utils/install.packages.html" class="external-link">install.packages</a></span><span class="op">(</span><span class="st">"chents"</span>,</span> +<span> repos <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"https://jranke.r-universe.dev"</span>, <span class="st">"https://cran.r-project.org"</span><span class="op">)</span><span class="op">)</span></span></code></pre> +<p>In order to profit from the chemoinformatics, you need to install RDKit and its python bindings. On a Debian type Linux distribution, just use</p> +<pre><code>sudo apt install python3-rdkit</code></pre> +<p>If you use this package on Windows or MacOS, I would be happy to include installation instructions here if you share them with me, e.g. via a Pull Request.</p> +</div> +<div class="section level2"> +<h2 id="configuration-of-the-python-version-to-use">Configuration of the Python version to use<a class="anchor" aria-label="anchor" href="#configuration-of-the-python-version-to-use"></a> +</h2> +<p>On Debian type Linux distributions, you can use the following line in your global or project specific <code>.Rprofile</code> file to tell the <code>reticulate</code> package to use the system Python version that will find the RDKit installed in the system location.</p> +<pre><code><span><span class="fu"><a href="https://rdrr.io/r/base/Sys.setenv.html" class="external-link">Sys.setenv</a></span><span class="op">(</span>RETICULATE_PYTHON<span class="op">=</span><span class="st">"/usr/bin/python3"</span><span class="op">)</span></span></code></pre> +</div> +<div class="section level2"> <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> +<p>Some examples are available from the <a href="https://pkgdown.jrwb.de/chents/reference">reference on jrwb.de</a>. For example, in the <a href="https://pkgdown.jrwb.de/chents/reference/chent.html#ref-examples">example code section of the chent object docs</a> you can see how to generate an R object for caffeine, show some of the information retrieved from PubChem and plot it by virtue of RDKit.</p> </div> </div> </main><aside class="col-md-3"><div class="links"> |