summaryrefslogtreecommitdiff
path: root/rdoc/classes/OpenTox/Compound.html
diff options
context:
space:
mode:
Diffstat (limited to 'rdoc/classes/OpenTox/Compound.html')
-rw-r--r--rdoc/classes/OpenTox/Compound.html247
1 files changed, 247 insertions, 0 deletions
diff --git a/rdoc/classes/OpenTox/Compound.html b/rdoc/classes/OpenTox/Compound.html
new file mode 100644
index 0000000..c892d0e
--- /dev/null
+++ b/rdoc/classes/OpenTox/Compound.html
@@ -0,0 +1,247 @@
+<?xml version="1.0" encoding="iso-8859-1"?>
+<!DOCTYPE html
+ PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
+ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+
+<html xmlns="http://www.w3.org/1999/xhtml" xml:lang="en" lang="en">
+<head>
+ <title>Class: OpenTox::Compound</title>
+ <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
+ <meta http-equiv="Content-Script-Type" content="text/javascript" />
+ <link rel="stylesheet" href="../.././rdoc-style.css" type="text/css" media="screen" />
+ <script type="text/javascript">
+ // <![CDATA[
+
+ function popupCode( url ) {
+ window.open(url, "Code", "resizable=yes,scrollbars=yes,toolbar=no,status=no,height=150,width=400")
+ }
+
+ function toggleCode( id ) {
+ if ( document.getElementById )
+ elem = document.getElementById( id );
+ else if ( document.all )
+ elem = eval( "document.all." + id );
+ else
+ return false;
+
+ elemStyle = elem.style;
+
+ if ( elemStyle.display != "block" ) {
+ elemStyle.display = "block"
+ } else {
+ elemStyle.display = "none"
+ }
+
+ return true;
+ }
+
+ // Make codeblocks hidden by default
+ document.writeln( "<style type=\"text/css\">div.method-source-code { display: none }</style>" )
+
+ // ]]>
+ </script>
+
+</head>
+<body>
+
+
+
+ <div id="classHeader">
+ <table class="header-table">
+ <tr class="top-aligned-row">
+ <td><strong>Class</strong></td>
+ <td class="class-name-in-header">OpenTox::Compound</td>
+ </tr>
+ <tr class="top-aligned-row">
+ <td><strong>In:</strong></td>
+ <td>
+ <a href="../../files/lib/opentox-ruby-api-wrapper_rb.html">
+ lib/opentox-ruby-api-wrapper.rb
+ </a>
+ <br />
+ </td>
+ </tr>
+
+ <tr class="top-aligned-row">
+ <td><strong>Parent:</strong></td>
+ <td>
+ <a href="OpenTox.html">
+ OpenTox
+ </a>
+ </td>
+ </tr>
+ </table>
+ </div>
+ <!-- banner header -->
+
+ <div id="bodyContent">
+
+
+
+ <div id="contextContent">
+
+
+
+ </div>
+
+ <div id="method-list">
+ <h3 class="section-bar">Methods</h3>
+
+ <div class="name-list">
+ <a href="#M000004">match</a>&nbsp;&nbsp;
+ <a href="#M000003">match?</a>&nbsp;&nbsp;
+ <a href="#M000001">new</a>&nbsp;&nbsp;
+ <a href="#M000002">smiles</a>&nbsp;&nbsp;
+ </div>
+ </div>
+
+ </div>
+
+
+ <!-- if includes -->
+
+ <div id="section">
+
+
+
+
+
+
+
+
+ <!-- if method_list -->
+ <div id="methods">
+ <h3 class="section-bar">Public Class methods</h3>
+
+ <div id="method-M000001" class="method-detail">
+ <a name="M000001"></a>
+
+ <div class="method-heading">
+ <a href="#M000001" class="method-signature">
+ <span class="method-name">new</span><span class="method-args">(params)</span>
+ </a>
+ </div>
+
+ <div class="method-description">
+ <p>
+Initialize with <tt>:uri =&gt; uri</tt>, <tt>:<a
+href="Compound.html#M000002">smiles</a> =&gt; <a
+href="Compound.html#M000002">smiles</a></tt> or <tt>:name =&gt; name</tt>
+(name can be also an InChI/InChiKey, CAS number, etc)
+</p>
+ <p><a class="source-toggle" href="#"
+ onclick="toggleCode('M000001-source');return false;">[Source]</a></p>
+ <div class="method-source-code" id="M000001-source">
+<pre>
+<span class="ruby-comment cmt"># File lib/opentox-ruby-api-wrapper.rb, line 18</span>
+ <span class="ruby-keyword kw">def</span> <span class="ruby-identifier">initialize</span>(<span class="ruby-identifier">params</span>)
+ <span class="ruby-keyword kw">if</span> <span class="ruby-identifier">params</span>[<span class="ruby-identifier">:uri</span>]
+ <span class="ruby-ivar">@uri</span> = <span class="ruby-identifier">params</span>[<span class="ruby-identifier">:uri</span>].<span class="ruby-identifier">to_s</span>
+ <span class="ruby-keyword kw">elsif</span> <span class="ruby-identifier">params</span>[<span class="ruby-identifier">:smiles</span>]
+ <span class="ruby-ivar">@uri</span> = <span class="ruby-constant">RestClient</span>.<span class="ruby-identifier">post</span> <span class="ruby-constant">ENV</span>[<span class="ruby-value str">'OPENTOX_COMPOUNDS'</span>] ,<span class="ruby-identifier">:smiles</span> =<span class="ruby-operator">&gt;</span> <span class="ruby-identifier">uri_escape</span>(<span class="ruby-identifier">params</span>[<span class="ruby-identifier">:smiles</span>])
+ <span class="ruby-keyword kw">elsif</span> <span class="ruby-identifier">params</span>[<span class="ruby-identifier">:name</span>]
+ <span class="ruby-ivar">@uri</span> = <span class="ruby-constant">RestClient</span>.<span class="ruby-identifier">post</span> <span class="ruby-constant">ENV</span>[<span class="ruby-value str">'OPENTOX_COMPOUNDS'</span>] ,<span class="ruby-identifier">:name</span> =<span class="ruby-operator">&gt;</span> <span class="ruby-identifier">uri_escape</span>(<span class="ruby-identifier">params</span>[<span class="ruby-identifier">:name</span>])
+ <span class="ruby-keyword kw">end</span>
+ <span class="ruby-keyword kw">end</span>
+</pre>
+ </div>
+ </div>
+ </div>
+
+ <h3 class="section-bar">Public Instance methods</h3>
+
+ <div id="method-M000004" class="method-detail">
+ <a name="M000004"></a>
+
+ <div class="method-heading">
+ <a href="#M000004" class="method-signature">
+ <span class="method-name">match</span><span class="method-args">(smarts_features)</span>
+ </a>
+ </div>
+
+ <div class="method-description">
+ <p>
+Match an array of smarts features, returns matching features
+</p>
+ <p><a class="source-toggle" href="#"
+ onclick="toggleCode('M000004-source');return false;">[Source]</a></p>
+ <div class="method-source-code" id="M000004-source">
+<pre>
+<span class="ruby-comment cmt"># File lib/opentox-ruby-api-wrapper.rb, line 43</span>
+ <span class="ruby-keyword kw">def</span> <span class="ruby-identifier">match</span>(<span class="ruby-identifier">smarts_features</span>)
+ <span class="ruby-identifier">smarts_features</span>.<span class="ruby-identifier">collect</span>{ <span class="ruby-operator">|</span><span class="ruby-identifier">smarts</span><span class="ruby-operator">|</span> <span class="ruby-identifier">smarts</span> <span class="ruby-keyword kw">if</span> <span class="ruby-keyword kw">self</span>.<span class="ruby-identifier">match?</span>(<span class="ruby-identifier">smarts</span>.<span class="ruby-identifier">name</span>) }.<span class="ruby-identifier">compact</span>
+ <span class="ruby-keyword kw">end</span>
+</pre>
+ </div>
+ </div>
+ </div>
+
+ <div id="method-M000003" class="method-detail">
+ <a name="M000003"></a>
+
+ <div class="method-heading">
+ <a href="#M000003" class="method-signature">
+ <span class="method-name">match?</span><span class="method-args">(smarts)</span>
+ </a>
+ </div>
+
+ <div class="method-description">
+ <p>
+Matchs a smarts string
+</p>
+ <p><a class="source-toggle" href="#"
+ onclick="toggleCode('M000003-source');return false;">[Source]</a></p>
+ <div class="method-source-code" id="M000003-source">
+<pre>
+<span class="ruby-comment cmt"># File lib/opentox-ruby-api-wrapper.rb, line 34</span>
+ <span class="ruby-keyword kw">def</span> <span class="ruby-identifier">match?</span>(<span class="ruby-identifier">smarts</span>)
+ <span class="ruby-keyword kw">if</span> <span class="ruby-constant">RestClient</span>.<span class="ruby-identifier">get</span>(<span class="ruby-ivar">@uri</span> <span class="ruby-operator">+</span> <span class="ruby-value str">'/match/'</span> <span class="ruby-operator">+</span> <span class="ruby-identifier">uri_escape</span>(<span class="ruby-identifier">smarts</span>)) <span class="ruby-operator">==</span> <span class="ruby-value str">'true'</span>
+ <span class="ruby-keyword kw">true</span>
+ <span class="ruby-keyword kw">else</span>
+ <span class="ruby-keyword kw">false</span>
+ <span class="ruby-keyword kw">end</span>
+ <span class="ruby-keyword kw">end</span>
+</pre>
+ </div>
+ </div>
+ </div>
+
+ <div id="method-M000002" class="method-detail">
+ <a name="M000002"></a>
+
+ <div class="method-heading">
+ <a href="#M000002" class="method-signature">
+ <span class="method-name">smiles</span><span class="method-args">()</span>
+ </a>
+ </div>
+
+ <div class="method-description">
+ <p>
+Get the (canonical) <a href="Compound.html#M000002">smiles</a>
+</p>
+ <p><a class="source-toggle" href="#"
+ onclick="toggleCode('M000002-source');return false;">[Source]</a></p>
+ <div class="method-source-code" id="M000002-source">
+<pre>
+<span class="ruby-comment cmt"># File lib/opentox-ruby-api-wrapper.rb, line 29</span>
+ <span class="ruby-keyword kw">def</span> <span class="ruby-identifier">smiles</span>
+ <span class="ruby-constant">RestClient</span>.<span class="ruby-identifier">get</span> <span class="ruby-ivar">@uri</span>
+ <span class="ruby-keyword kw">end</span>
+</pre>
+ </div>
+ </div>
+ </div>
+
+
+ </div>
+
+
+ </div>
+
+
+<div id="validator-badges">
+ <p><small><a href="http://validator.w3.org/check/referer">[Validate]</a></small></p>
+</div>
+
+</body>
+</html> \ No newline at end of file
generated by cgit v1.2.3 (git 2.25.1) at 2024-05-01 14:21:42 +0000