<!DOCTYPE html> <html lang="en"> <head> <meta charset="utf-8"> <title>chent. chents 0.2-1</title> <meta name="viewport" content="width=device-width, initial-scale=1.0"> <meta name="author" content=""> <link href="css/bootstrap.css" rel="stylesheet"> <link href="css/bootstrap-responsive.css" rel="stylesheet"> <link href="css/highlight.css" rel="stylesheet"> <link href="css/staticdocs.css" rel="stylesheet"> <!--[if lt IE 9]> <script src="http://html5shim.googlecode.com/svn/trunk/html5.js"></script> <![endif]--> <script type="text/x-mathjax-config"> MathJax.Hub.Config({ tex2jax: { inlineMath: [ ['$','$'], ["\\(","\\)"] ], processEscapes: true } }); </script> <script type="text/javascript" src="http://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"> </script> </head> <body> <div class="navbar"> <div class="navbar-inner"> <div class="container"> <a class="brand" href="#">chents 0.2-1</a> <div class="nav"> <ul class="nav"> <li><a href="index.html"><i class="icon-home icon-white"></i> Index</a></li> </ul> </div> </div> </div> </div> <div class="container"> <header> </header> <h1>An R6 class for chemical entities with associated data</h1> <div class="row"> <div class="span8"> <h2>Usage</h2> <pre><div>chent</div></pre> <div class="Format"> <h2>Format</h2> <p>An <code><a href='http://www.inside-r.org/packages/cran/R6/docs/R6Class'>R6Class</a></code> generator object</p> </div> <div class="Description"> <h2>Description</h2> <p>The class is initialised with an identifier. Chemical information is retrieved from the internet. Additionally, it can be generated using RDKit if RDKit and its python bindings are installed.</p> </div> <div class="Fields"> <h2>Fields</h2> <p></p> <p><dl> <dt><code>identifier</code></dt><dd>The identifier that was used to initiate the object, with attribute 'source'</dd></p> <p><dt><code>inchikey</code></dt><dd>InChI Key, with attribute 'source'</dd></p> <p><dt><code>smiles</code></dt><dd>SMILES code, with attribute 'source'</dd></p> <p><dt><code>mw</code></dt><dd>Molecular weight, with attribute 'source'</dd></p> <p><dt><code>pubchem</code></dt><dd>List of information retreived from PubChem</dd></p> <p><dt><code>rdkit</code></dt><dd>List of information obtained with RDKit</dd></p> <p><dt><code>Picture</code></dt><dd>Graph as a <code><a href='http://www.inside-r.org/packages/cran/grImport/docs/picture'>picture</a></code> object obtained using grImport</dd></p> <p></dl></p> </div> <h2 id="examples">Examples</h2> <pre class="examples"><div class='input'>oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") oct$try_pubchem() </div> <strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&db=pccompound&term=1-octanol</strong> <strong class='message'>Found 1 entries in PubChem, using the first one.</strong> <strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?retmax=100000&db=pccompound&ID=957</strong> <div class='input'>print(oct) </div> <div class='output'><chent> Identifier $identifier 1-octanol InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N SMILES string $smiles CCCCCCCCO Molecular weight $mw: 130.2 PubChem synonyms (first 10): [1] "1-octanol" "Octan-1-ol" "octanol" "N-octanol" "Capryl alcohol" "Octyl alcohol" [7] "n-Octyl alcohol" "caprylic alcohol" "Heptyl carbinol" "1-Hydroxyoctane" </div> <div class='input'>plot(oct) </div> <div class='input'>caffeine <- chent$new("caffeine", source = "pubchem") </div> <strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&db=pccompound&term=caffeine</strong> <strong class='message'>Found 217 entries in PubChem, using the first one.</strong> <strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?retmax=100000&db=pccompound&ID=1188</strong> <div class='input'>print(caffeine) </div> <div class='output'><chent> Identifier $identifier caffeine InChI Key $inchikey LRFVTYWOQMYALW-UHFFFAOYSA-N SMILES string $smiles C1=NC2=C(N1)C(=O)NC(=O)N2 Molecular weight $mw: 152.1 PubChem synonyms (first 10): [1] "xanthine" "2,6-Dihydroxypurine" "69-89-6" "Xanthin" "2,6-dioxopurine" [6] "Pseudoxanthine" "Isoxanthine" "Xanthic oxide" "1H-Purine-2,6-diol" "Purine-2,6-diol" </div> <div class='input'>caffeine$get_rdkit() plot(caffeine) </div> <p><img src='chent-15.png' alt='' width='540' height='400' /></p></pre> </div> <div class="span4"> <!-- <ul> <li>chent</li> </ul> <ul> <li>data</li> </ul> --> </div> </div> <footer> <p class="pull-right"><a href="#">Back to top</a></p> <p>Built by <a href="https://github.com/hadley/staticdocs">staticdocs</a>. Styled with <a href="http://twitter.github.com/bootstrap">bootstrap</a>.</p> </footer> </div> </body> </html>