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Additional chemical information is retrieved from the internet if available.</p> </div> - <div id="format"> - <h2>Format</h2> + <div class="section level2"> + <h2 id="format">Format<a class="anchor" aria-label="anchor" href="#format"></a></h2> <p>An <code>R6Class</code> generator object</p> </div> - <div id="super-class"> - <h2>Super class</h2> + <div class="section level2"> + <h2 id="super-class">Super class<a class="anchor" aria-label="anchor" href="#super-class"></a></h2> <p><code><a href="chent.html">chents::chent</a></code> -> <code>pai</code></p> </div> - <div id="public-fields"> - <h2>Public fields</h2> + <div class="section level2"> + <h2 id="public-fields">Public fields<a class="anchor" aria-label="anchor" href="#public-fields"></a></h2> <p></p><div class="r6-fields"><dl><dt><code>iso</code></dt> <dd><p>ISO common name of the active ingredient according to ISO 1750</p></dd> @@ -76,8 +75,8 @@ Creates a new instance of this <a href="https://r6.r-lib.org/reference/R6Class.h </dl><p></p></div> </div> - <div id="methods"> - <h2>Methods</h2> + <div class="section level2"> + <h2 id="methods">Methods<a class="anchor" aria-label="anchor" href="#methods"></a></h2> <div class="section"> <h3 id="public-methods">Public methods<a class="anchor" aria-label="anchor" href="#public-methods"></a></h3> @@ -155,8 +154,8 @@ BCPC compendium</p></dd> </div> - <div id="ref-examples"> - <h2>Examples</h2> + <div class="section level2"> + <h2 id="ref-examples">Examples<a class="anchor" aria-label="anchor" href="#ref-examples"></a></h2> <div class="sourceCode"><pre class="sourceCode r"><code><span class="r-in"><span><span class="co"># On Travis, we get a certificate validation error,</span></span></span> <span class="r-in"><span><span class="co"># likely because the system (xenial) is so old,</span></span></span> <span class="r-in"><span><span class="co"># therefore don't run this example on Travis</span></span></span> @@ -173,41 +172,25 @@ BCPC compendium</p></dd> <span class="r-msg co"><span class="r-pr">#></span> PubChem:</span> <span class="r-msg co"><span class="r-pr">#></span> Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span> <span class="r-msg co"><span class="r-pr">#></span> CCNC1=NC(=NC(=N1)Cl)NC(C)C</span> -<span class="r-msg co"><span class="r-pr">#></span> Did not find chyaml file ./atrazine.yaml</span> -<span class="r-plt img"><img src="pai-1.png" alt="" width="700" height="433"></span> -<span class="r-out co"><span class="r-pr">#></span> <pai> with ISO common name $iso atrazine </span> -<span class="r-out co"><span class="r-pr">#></span> <chent></span> -<span class="r-out co"><span class="r-pr">#></span> Identifier $identifier atrazine </span> -<span class="r-out co"><span class="r-pr">#></span> InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N </span> -<span class="r-out co"><span class="r-pr">#></span> SMILES string $smiles:</span> -<span class="r-out co"><span class="r-pr">#></span> PubChem_Canonical </span> -<span class="r-out co"><span class="r-pr">#></span> "CCNC1=NC(=NC(=N1)Cl)NC(C)C" </span> -<span class="r-out co"><span class="r-pr">#></span> Molecular weight $mw: 215.7 </span> -<span class="r-out co"><span class="r-pr">#></span> PubChem synonyms (up to 10):</span> -<span class="r-out co"><span class="r-pr">#></span> [1] "atrazine" "1912-24-9" "Gesaprim" "Oleogesaprim" "Aktikon" </span> -<span class="r-out co"><span class="r-pr">#></span> [6] "Atranex" "Chromozin" "Atazinax" "Atrasine" "Gesoprim" </span> +<span class="r-err co"><span class="r-pr">#></span> <span class="error">Error in URLencode(self$identifier):</span> could not find function "URLencode"</span> </code></pre></div> </div> - </div> - <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> - <nav id="toc" data-toggle="toc" class="sticky-top"><h2 data-toc-skip>Contents</h2> - </nav></div> -</div> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside></div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p><p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p><p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer></div> + </footer></div> - </body></html> |