cule.</span>
<span class="sd">&quot;&quot;&quot;</span>


<span class="kn">import</span> <span class="nn">copy</span>

<span class="kn">from</span> <span class="nn">pymatgen.core.structure</span> <span class="kn">import</span> <span class="n">Molecule</span>
<span class="kn">from</span> <span class="nn">pymatgen.io.babel</span> <span class="kn">import</span> <span class="n">BabelMolAdaptor</span>
<span class="kn">from</span> <span class="nn">pymatgen.analysis.graphs</span> <span class="kn">import</span> <sp