n> <span class="n">coords</span><span class="p">))</span>
            <span class="c1"># Use Canonical SMILES to ensure uniqueness</span>
            <span class="n">smiles</span> <span class="o">=</span> <span class="n">adaptor</span><span class="o">.</span><span class="n">pybel_mol</span><span class="o">.</span><span class="n">write</span><span class="p">(</span><span class="s2">&quot;can&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">strip</span><span class="p">()</span>

   