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<h1>Source code for promod3</h1><div class="highlight"><pre>
<span class="c"># load compounds library</span>
<span class="c"># That way we do not need to call our scripts with the OST starter and are more</span>
<span class="c"># flexible.</span>
<span class="kn">import</span> <span class="nn">os</span>
<span class="kn">import</span> <span class="nn">ost</span>
<span class="kn">from</span> <span class="nn">ost</span> <span class="kn">import</span> <span class="n">conop</span>
<span class="kn">from</span> <span class="nn">ost</span> <span class="kn">import</span> <span class="n">io</span>
<div class="viewcode-block" id="SetCompoundsChemlib"><a class="viewcode-back" href="../core/setcompoundschemlib.html#promod3.SetCompoundsChemlib">[docs]</a><span class="k">def</span> <span class="nf">SetCompoundsChemlib</span><span class="p">(</span><span class="n">path_to_chemlib</span><span class="o">=</span><span class="s">"/import/bc2/apps/OpenStructure/1.4.0-goolf-1.4.10_20150306/share/openstructure/compounds.chemlib"</span><span class="p">):</span>
<span class="sd">"""SetCompoundsChemlib(path_to_chemlib)</span>
<span class="sd"> Load a compounds library. Does not return anything, the library is just</span>
<span class="sd"> enabled globally.</span>
<span class="sd"> :param path_to_chemlib: Points to the file to be loaded.</span>
<span class="sd"> :type path_to_chemlib: :class:`str`</span>
<span class="sd"> """</span>
<span class="n">compound_lib_path</span> <span class="o">=</span> <span class="n">path_to_chemlib</span>
<span class="n">compound_lib</span> <span class="o">=</span> <span class="n">conop</span><span class="o">.</span><span class="n">CompoundLib</span><span class="o">.</span><span class="n">Load</span><span class="p">(</span><span class="n">compound_lib_path</span><span class="p">)</span>
<span class="n">conop</span><span class="o">.</span><span class="n">SetDefaultLib</span><span class="p">(</span><span class="n">compound_lib</span><span class="p">)</span>
<span class="n">io</span><span class="o">.</span><span class="n">profiles</span><span class="p">[</span><span class="s">'DEFAULT'</span><span class="p">]</span><span class="o">.</span><span class="n">processor</span> <span class="o">=</span> <span class="n">conop</span><span class="o">.</span><span class="n">RuleBasedProcessor</span><span class="p">(</span><span class="n">compound_lib</span><span class="p">)</span>
<span class="c"># check if we already have an OST PrefixPath</span></div>
<span class="k">try</span><span class="p">:</span>
<span class="n">ost</span><span class="o">.</span><span class="n">GetSharedDataPath</span><span class="p">()</span>
<span class="k">except</span> <span class="ne">RuntimeError</span><span class="p">,</span> <span class="n">rt_err</span><span class="p">:</span>
<span class="n">ost</span><span class="o">.</span><span class="n">SetPrefixPath</span><span class="p">(</span><span class="s">"/import/bc2/apps/OpenStructure/1.4.0-goolf-1.4.10_20150306"</span><span class="p">)</span>
<span class="k">except</span><span class="p">:</span>
<span class="k">raise</span>
<span class="c"># check if we do have a compounds library</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">conop</span><span class="o">.</span><span class="n">GetDefaultLib</span><span class="p">():</span>
<span class="n">SetCompoundsChemlib</span><span class="p">()</span>
<span class="n">__all__</span> <span class="o">=</span> <span class="p">(</span><span class="s">'SetCompoundsChemlib'</span><span class="p">,)</span>
<span class="c"># LocalWords: OST os ost conop io SetCompoundsChemlib CHEMLIB param chemlib</span>
<span class="c"># LocalWords: str SetDefaultLib RuleBasedProcessor PrefixPath RuntimeError</span>
<span class="c"># LocalWords: GetSharedDataPath SetPrefixPath GetDefaultLib</span>
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