aboutsummaryrefslogblamecommitdiff
path: root/docs/plot.chent.html
blob: 1b1c5b706ce7c33953f76970048177611d7d2212 (plain) (tree)


























































































































                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
<!DOCTYPE html>
<html lang="en">
  <head>
    <meta charset="utf-8">
<title>plot.chent. chents 0.2-3</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="index.html">chents 0.2-3</a>
      <div class="nav">
        <ul class="nav">
          <li><a href="index.html">Home</a></li>
          <li><a href="reference.html">Reference</a></li>
        </ul>
      </div>
    </div>
  </div>
</div>


    <div class="container">
      <header>
        
      </header>
      
      <h1>Plot method for chent objects</h1>

<div class="row">
  <div class="span8">
    <h2>Usage</h2>
    <pre><span class="comment"># S3 method for chent</span>
<span class="functioncall"><a href='http://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span><span class="keyword">(</span><span class="symbol">x</span><span class="keyword">,</span> <span class="symbol">...</span><span class="keyword">)</span></pre>
    
    <h2>Arguments</h2>
    <dl>
      <dt>x</dt>
      <dd>The chent object to be plotted</dd>
      <dt>...</dt>
      <dd>Further arguments passed to <code><a href='http://www.rdocumentation.org/packages/grImport/topics/grid.picture'>grid.picture</a></code></dd>
    </dl>
    
    <div class="Description">
      <h2>Description</h2>

      <p>Plot method for chent objects</p>

    </div>
    
    <h2 id="examples">Examples</h2>
    <pre class="examples"><div class='input'><span class="symbol">caffeine</span> <span class="assignement">&lt;-</span> <span class="symbol">chent</span><span class="keyword">$</span><span class="functioncall"><a href='http://www.rdocumentation.org/packages/methods/topics/new'>new</a></span><span class="keyword">(</span><span class="string">"caffeine"</span><span class="keyword">)</span></div>
<strong class='message'>PubChem:</strong>
<strong class='message'>http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</strong>
<strong class='message'>Found 1 entries in PubChem, using the first one.</strong>
<strong class='message'>http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,ExactMass,MonoisotopicMass,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount,RotatableBondCount,HeavyAtomCount,IsotopeAtomCount,AtomStereoCount,DefinedAtomStereoCount,UndefinedAtomStereoCount,BondStereoCount,DefinedBondStereoCount,UndefinedBondStereoCount,CovalentUnitCount,Volume3D,XStericQuadrupole3D,YStericQuadrupole3D,ZStericQuadrupole3D,FeatureCount3D,FeatureAcceptorCount3D,FeatureDonorCount3D,FeatureAnionCount3D,FeatureCationCount3D,FeatureRingCount3D,FeatureHydrophobeCount3D,ConformerModelRMSD3D,EffectiveRotorCount3D,ConformerCount3D,Fingerprint2D/JSON</strong>
<strong class='message'>http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</strong>
<strong class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C</strong>
<strong class='message'>Did not find chyaml file ./caffeine.yaml</strong>
<div class='input'><span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/print'>print</a></span><span class="keyword">(</span><span class="symbol">caffeine</span><span class="keyword">)</span></div>
<div class='output'>&lt;chent&gt;
Identifier $identifier caffeine 
InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N 
SMILES string $smiles:
             PubChem_Canonical 
&quot;CN1C=NC2=C1C(=O)N(C(=O)N2C)C&quot; 
Molecular weight $mw: 194.2 
PubChem synonyms (up to 10):
 [1] &quot;2519&quot;                    &quot;caffeine&quot;               
 [3] &quot;1,3,7-Trimethylxanthine&quot; &quot;Methyltheobromine&quot;      
 [5] &quot;Guaranine&quot;               &quot;Cafeina&quot;                
 [7] &quot;Koffein&quot;                 &quot;Mateina&quot;                
 [9] &quot;Thein&quot;                   &quot;Theine&quot;                 
</div>
<div class='input'><span class="functioncall"><a href='http://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span><span class="keyword">(</span><span class="symbol">caffeine</span><span class="keyword">)</span></div>
<p><img src='plot.chent-12.png' alt='' width='540' height='400' /></p></pre>
  </div>
  <div class="span4 sidebar">
    <!-- <ul>
      <li>plot.chent</li>
    </ul>
    <ul>
      
    </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="https://getbootstrap.com/2.0.4/">bootstrap</a>.</p>
      </footer>
    </div>
  </body>
</html>

Contact - Imprint