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      <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>
  
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    <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>
  
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    <h2 id="examples">Examples</h2>
    <pre class="examples"><div class='input'>oct &lt;- chent$new(&quot;1-octanol&quot;, smiles = &quot;CCCCCCCCO&quot;)
oct$try_pubchem()
</div>
<strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&amp;db=pccompound&amp;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&amp;db=pccompound&amp;ID=957</strong>
<div class='input'>print(oct)
</div>
<div class='output'>&lt;chent&gt;
Identifier $identifier 1-octanol 
InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N 
SMILES string $smiles CCCCCCCCO 
Molecular weight $mw: 130.2 
PubChem synonyms (first 10):
 [1] &quot;1-octanol&quot;        &quot;Octan-1-ol&quot;       &quot;octanol&quot;          &quot;N-octanol&quot;        &quot;Capryl alcohol&quot;   &quot;Octyl alcohol&quot;   
 [7] &quot;n-Octyl alcohol&quot;  &quot;caprylic alcohol&quot; &quot;Heptyl carbinol&quot;  &quot;1-Hydroxyoctane&quot; 
</div>
<div class='input'>plot(oct)
</div>
<div class='input'>caffeine &lt;- chent$new(&quot;caffeine&quot;, source = &quot;pubchem&quot;)
</div>
<strong class='message'>http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&amp;db=pccompound&amp;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&amp;db=pccompound&amp;ID=1188</strong>
<div class='input'>print(caffeine)
</div>
<div class='output'>&lt;chent&gt;
Identifier $identifier caffeine 
InChI Key $inchikey LRFVTYWOQMYALW-UHFFFAOYSA-N 
SMILES string $smiles C1=NC2=C(N1)C(=O)NC(=O)N2 
Molecular weight $mw: 152.1 
PubChem synonyms (first 10):
 [1] &quot;xanthine&quot;            &quot;2,6-Dihydroxypurine&quot; &quot;69-89-6&quot;             &quot;Xanthin&quot;             &quot;2,6-dioxopurine&quot;    
 [6] &quot;Pseudoxanthine&quot;      &quot;Isoxanthine&quot;         &quot;Xanthic oxide&quot;       &quot;1H-Purine-2,6-diol&quot;  &quot;Purine-2,6-diol&quot;    
</div>
<div class='input'>caffeine$get_rdkit()
plot(caffeine)
</div>
<p><img src='chent-15.png' alt='' width='540' height='400' /></p></pre>
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