<!DOCTYPE html> <html lang="en"> <head> <meta charset="utf-8"> <title>pai. 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 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> </div> <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> </div> <div class="span4 sidebar"> <!-- <ul> <li>pai</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>