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authorJohannes Ranke <jranke@uni-bremen.de>2017-03-06 14:52:04 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2017-03-06 14:52:04 +0100
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+ <h1>An R6 class for pesticidal active ingredients and associated data</h1>
+ </div>
+
+
+ <p>The class is initialised with an identifier which is generally an ISO common name.
+Additional chemical information is retrieved from the internet if available.</p>
+
+
+ <pre><span class='no'>pai</span></pre>
+
+ <h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2>
+
+ <p>An <code>R6Class</code> generator object</p>
+
+ <h2 class="hasAnchor" id="fields"><a class="anchor" href="#fields"></a>Fields</h2>
+
+ <p></p>
+ <p><dl class='dl-horizontal'>
+<dt><code>iso</code></dt><dd>ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides</dd></p>
+ <p><dt><code>alanwood</code></dt><dd>List of information retreived from www.alanwood.net/pesticides</dd>
+</dl></p>
+
+
+ <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
+ <pre class="examples"><div class='input'><span class='no'>atr</span> <span class='kw'>&lt;-</span> <span class='no'>pai</span>$<span class='fu'>new</span>(<span class='st'>"atrazine"</span>)</div><div class='output co'>#&gt; <span class='message'>alanwood.net:</span></div><div class='output co'>#&gt; <span class='message'>Querying atrazine.html</span></div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
+#&gt; <span class='message'>CCNC1=NC(=NC(=N1)Cl)NC(C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./atrazine.yaml</span></div><div class='input'><span class='fu'>print</span>(<span class='no'>atr</span>)</div><div class='output co'>#&gt; &lt;pai&gt; with ISO common name $iso atrazine
+#&gt; &lt;chent&gt;
+#&gt; Identifier $identifier atrazine
+#&gt; InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N
+#&gt; SMILES string $smiles:
+#&gt; PubChem_Canonical
+#&gt; &quot;CCNC1=NC(=NC(=N1)Cl)NC(C)C&quot;
+#&gt; Molecular weight $mw: 215.7
+#&gt; PubChem synonyms (up to 10):
+#&gt; [1] &quot;2256&quot; &quot;atrazine&quot; &quot;1912-24-9&quot; &quot;Atranex&quot; &quot;Fenatrol&quot;
+#&gt; [6] &quot;Atred&quot; &quot;Oleogesaprim&quot; &quot;Atazinax&quot; &quot;Atrasine&quot; &quot;Chromozin&quot; </div></pre>
+ </div>
+ <div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
+ <h2>Contents</h2>
+ <ul class="nav nav-pills nav-stacked">
+
+ <li><a href="#format">Format</a></li>
+
+ <li><a href="#fields">Fields</a></li>
+
+ <li><a href="#examples">Examples</a></li>
+ </ul>
+
+ </div>
+</div>
+
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+ <p>Developed by Johannes Ranke.</p>
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