aboutsummaryrefslogtreecommitdiff
path: root/docs/chent.html
diff options
context:
space:
mode:
authorJohannes Ranke <jranke@uni-bremen.de>2017-03-06 14:58:00 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2017-03-06 14:58:00 +0100
commit62c0a43b968ff36786c73396e030a1de4ad4f326 (patch)
tree58467ab056ed1aab675c3e925ccd1a2c2dd6f94d /docs/chent.html
parent657ca16cf5364d79e0ac2ae763b4bbfea38f78f6 (diff)
Delete leftovers from staticdocs, rerun pkgdown
Diffstat (limited to 'docs/chent.html')
-rw-r--r--docs/chent.html180
1 files changed, 0 insertions, 180 deletions
diff --git a/docs/chent.html b/docs/chent.html
deleted file mode 100644
index 0f4a43d..0000000
--- a/docs/chent.html
+++ /dev/null
@@ -1,180 +0,0 @@
-<!DOCTYPE html>
-<html lang="en">
- <head>
- <meta charset="utf-8">
-<title>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>An R6 class for chemical entities with associated data</h1>
-
-<div class="row">
- <div class="span8">
- <h2>Usage</h2>
- <pre><span class="symbol">chent</span></pre>
-
- <div class="Format">
- <h2>Format</h2>
-
- <p>An <code><a href='http://www.rdocumentation.org/packages/R6/topics/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 and configured for use with PythonInR.</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 &#39;source&#39;</dd></p>
-
- <p><dt><code>inchikey</code></dt><dd>InChI Key, with attribute &#39;source&#39;</dd></p>
-
- <p><dt><code>smiles</code></dt><dd>SMILES code, with attribute &#39;source&#39;</dd></p>
-
- <p><dt><code>mw</code></dt><dd>Molecular weight, with attribute &#39;source&#39;</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, if installed and
-configured for use with PythonInR</dd></p>
-
- <p><dt><code>Picture</code></dt><dd>Graph as a <code><a href='http://www.rdocumentation.org/packages/grImport/topics/picture'>picture</a></code> object obtained using grImport</dd></p>
-
- <p><dt><code>chyaml</code></dt><dd>List of information obtained from a YAML file</dd></p>
-
- <p><dt><code>degradation</code></dt><dd>List of degradation endpoints</dd></p>
-
- <p></dl></p>
-
- </div>
-
- <h2 id="examples">Examples</h2>
- <pre class="examples"><div class='input'><span class="symbol">oct</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">"1-octanol"</span><span class="keyword">,</span> <span class="argument">smiles</span> <span class="argument">=</span> <span class="string">"CCCCCCCCO"</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'>Loading required namespace: PythonInR</strong>
-<strong class='message'>
-Initialize Python Version 2.7.9 (default, Jun 29 2016, 13:11:10)
-[GCC 4.9.2]
-</strong>
-<strong class='message'>Trying to get chemical information from RDKit using user SMILES
-CCCCCCCCO</strong>
-<strong class='message'>Did not find chyaml file ./1-octanol.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">oct</span><span class="keyword">)</span></div>
-<div class='output'>&lt;chent&gt;
-Identifier $identifier 1-octanol
-InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N
-SMILES string $smiles:
- user PubChem_Canonical
- &quot;CCCCCCCCO&quot; &quot;CCCCCCCCO&quot;
-Molecular weight $mw: 130.2
-PubChem synonyms (up to 10):
- [1] &quot;957&quot; &quot;1-octanol&quot; &quot;Octan-1-ol&quot; &quot;octanol&quot;
- [5] &quot;N-octanol&quot; &quot;Octyl alcohol&quot; &quot;Capryl alcohol&quot; &quot;n-Octyl alcohol&quot;
- [9] &quot;caprylic alcohol&quot; &quot;111-87-5&quot;
-</div>
-<div class='input'><span class="functioncall"><a href='http://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span><span class="keyword">(</span><span class="symbol">oct</span><span class="keyword">)</span></div>
-<div class='input'><span class="symbol">caffeine</span> <span class="assignement">&lt;-</span> <span class="symbol">chent</span><span class="keyword">$</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='chent-25.png' alt='' width='540' height='400' /></p></pre>
- </div>
- <div class="span4 sidebar">
- <!-- <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="https://getbootstrap.com/2.0.4/">bootstrap</a>.</p>
- </footer>
- </div>
- </body>
-</html> \ No newline at end of file

Contact - Imprint