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<h1>DeepPurpose.chemutils.atom_features<a class="headerlink" href="#deeppurpose-chemutils-atom-features" title="Permalink to this headline">¶</a></h1>
<p>Given an atom in molecular graph, return its feature based on the atom itself, its degree and other information.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="k">def</span> <span class="nf">atom_features</span><span class="p">(</span><span class="n">atom</span><span class="p">):</span>
<span class="k">return</span> <span class="n">torch</span><span class="o">.</span><span class="n">Tensor</span><span class="p">(</span><span class="n">onek_encoding_unk</span><span class="p">(</span><span class="n">atom</span><span class="o">.</span><span class="n">GetSymbol</span><span class="p">(),</span> <span class="n">ELEM_LIST</span><span class="p">)</span>
<span class="o">+</span> <span class="n">onek_encoding_unk</span><span class="p">(</span><span class="n">atom</span><span class="o">.</span><span class="n">GetDegree</span><span class="p">(),</span> <span class="p">[</span><span class="mi">0</span><span class="p">,</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,</span><span class="mi">5</span><span class="p">])</span>
<span class="o">+</span> <span class="n">onek_encoding_unk</span><span class="p">(</span><span class="n">atom</span><span class="o">.</span><span class="n">GetFormalCharge</span><span class="p">(),</span> <span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="o">-</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">0</span><span class="p">])</span>
<span class="o">+</span> <span class="n">onek_encoding_unk</span><span class="p">(</span><span class="nb">int</span><span class="p">(</span><span class="n">atom</span><span class="o">.</span><span class="n">GetChiralTag</span><span class="p">()),</span> <span class="p">[</span><span class="mi">0</span><span class="p">,</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">3</span><span class="p">])</span>
<span class="o">+</span> <span class="p">[</span><span class="n">atom</span><span class="o">.</span><span class="n">GetIsAromatic</span><span class="p">()])</span>
</pre></div>
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