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      <h1>An R6 class for pesticidal active ingredients and associated data</h1>

<div class="row">
  <div class="span8">
    <h2>Usage</h2>
    <pre><span class="symbol">pai</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 which is generally an ISO common name.
Additional chemical information is retrieved from the internet.</p>

    </div>

    <div class="Fields">
      <h2>Fields</h2>

      <p></p>

      <p><dl>
<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></p>

      <p></dl></p>

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    <h2 id="examples">Examples</h2>
    <pre class="examples"><div class='input'><span class="symbol">atr</span> <span class="assignement">&lt;-</span> <span class="symbol">pai</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">"atrazine"</span><span class="keyword">)</span></div>
<strong class='message'>alanwood.net:</strong>
<strong class='message'>Querying atrazine.html</strong>
<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
CCNC1=NC(=NC(=N1)Cl)NC(C)C</strong>
<strong class='message'>Did not find chyaml file ./atrazine.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">atr</span><span class="keyword">)</span></div>
<div class='output'>&lt;pai&gt; with ISO common name $iso atrazine 
&lt;chent&gt;
Identifier $identifier atrazine 
InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N 
SMILES string $smiles:
           PubChem_Canonical 
&quot;CCNC1=NC(=NC(=N1)Cl)NC(C)C&quot; 
Molecular weight $mw: 215.7 
PubChem synonyms (up to 10):
 [1] &quot;2256&quot;      &quot;atrazine&quot;  &quot;1912-24-9&quot; &quot;Fenatrol&quot;  &quot;Atranex&quot;   &quot;Atred&quot;    
 [7] &quot;Atazinax&quot;  &quot;Atrasine&quot;  &quot;Chromozin&quot; &quot;Gesaprim&quot; 
</div></pre>
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