ecie and coordinates to each node in the graph,</span>
        <span class="c1"># corresponding to the Site in the Molecule object</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">molgraph</span><span class="o">.</span><span class="n">set_node_attributes</span><span class="p">()</span>

        <span class="bp">self</span><span class="o">.</span><span class="n">species</span> <span class="o">=</span> <span class="n">nx</span><span class="o">.</span><span class="n">get_node_