<span class="n">s</span> <span class="ow">in</span> <span class="n">sorted_sites</span><span class="p">])</span>
    <span class="n">mol_graph</span> <span class="o">=</span> <span class="n">MoleculeGraph</span><span class="o">.</span><span class="n">with_edges</span><span class="p">(</span><span class="n">mol</span><span class="p">,</span> <span class="n">nx</span><span class="o">.</span><span class="n">Graph</span><span class="p">(</span><span class="n">sorted_graph</span><span class="p">)</span><span cla