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<section id="module-pymatgen.analysis.molecule_structure_comparator">
<span id="pymatgen-analysis-molecule-structure-comparator-module"></span><h1>pymatgen.analysis.molecule_structure_comparator module<a class="headerlink" href="#module-pymatgen.analysis.molecule_structure_comparator" title="Permalink to this heading"></a></h1>
<p>This module provides classes to comparison the structures of the two
molecule. As long as the two molecule have the same bond connection tables,
the molecules are deemed to be same. The atom in the two molecule must be
paired accordingly.
This module is supposed to perform rough comparisons with the atom order
correspondence prerequisite, while molecule_matcher is supposed to do exact
comparisons without the atom order correspondence prerequisite.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentRadius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L26-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Covalent Radius of the elements.</p>
<p>Beatriz C. et al. Dalton Trans. 2008, 2832-2838. DOI: 10.1039/b801115j</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius">
<span class="sig-name descname"><span class="pre">radius</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2.0,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeStructureComparator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bond_length_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">covalent_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2.0,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ionic_bond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_13_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L133-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Class to check whether the connection tables of the two molecules are the
same. The atom in the two molecule must be paired accordingly.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bond_length_cap</strong> – The ratio of the elongation of the bond to be
acknowledged. If the distance between two atoms is less than (
empirical covalent bond length) X (1 + bond_length_cap), the bond
between the two atoms will be acknowledged.</p></li>
<li><p><strong>covalent_radius</strong> – The covalent radius of the atoms.
dict (element symbol -> radius)</p></li>
<li><p><strong>priority_bonds</strong> – The bonds that are known to be existed in the initial
molecule. Such bonds will be acknowledged in a loose criteria.
The index should start from 0.</p></li>
<li><p><strong>priority_cap</strong> – The ratio of the elongation of the bond to be
acknowledged for the priority bonds.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal">
<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L189-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal" title="Permalink to this definition"></a></dt>
<dd><p>Compare the bond table of the two molecules.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol1</strong> – first molecule. pymatgen Molecule object.</p></li>
<li><p><strong>mol2</strong> – second molecules. pymatgen Molecule object.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict" title="Permalink to this definition"></a></dt>
<dd><p>Returns: MSONable dict</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L281-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – Dict representation</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MoleculeStructureComparator</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_13_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L201-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>priority_bonds</em>) – </p>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list">
<span class="sig-name descname"><span class="pre">halogen_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">['F',</span> <span class="pre">'Cl',</span> <span class="pre">'Br',</span> <span class="pre">'I']</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list">
<span class="sig-name descname"><span class="pre">ionic_element_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">['Na',</span> <span class="pre">'Mg',</span> <span class="pre">'Al',</span> <span class="pre">'Sc',</span> <span class="pre">'V',</span> <span class="pre">'Cr',</span> <span class="pre">'Mn',</span> <span class="pre">'Fe',</span> <span class="pre">'Co',</span> <span class="pre">'Ni',</span> <span class="pre">'Cu',</span> <span class="pre">'Zn',</span> <span class="pre">'Ga',</span> <span class="pre">'Rb',</span> <span class="pre">'Sr']</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
</div>
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