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<h1>An R6 class for pesticidal active ingredients and associated data</h1>
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<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"><-</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'><pai> with ISO common name $iso atrazine
<chent>
Identifier $identifier atrazine
InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N
SMILES string $smiles:
PubChem_Canonical
"CCNC1=NC(=NC(=N1)Cl)NC(C)C"
Molecular weight $mw: 215.7
PubChem synonyms (up to 10):
[1] "2256" "atrazine" "1912-24-9" "Fenatrol" "Atranex" "Atred"
[7] "Atazinax" "Atrasine" "Chromozin" "Gesaprim"
</div></pre>
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