           modified, adding Hydrogens, performing a simple conformer search,</span>
<span class="sd">            etc.</span>
<span class="sd">        &quot;&quot;&quot;</span>

        <span class="bp">self</span><span class="o">.</span><span class="n">molgraph</span> <span class="o">=</span> <span class="kc">None</span>

        <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">molecule</span><span class="p">,</span> <span class="nb">str</span><span class="