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TheoChem-VU · Feb 7, 2024 · 8b0e9cb · 8b0e9cb
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diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle
diff --git a/docs/_build/html/_modules/tcutility/molecule.html b/docs/_build/html/_modules/tcutility/molecule.html
@@ -460,9 +460,10 @@ <h1>Source code for tcutility.molecule</h1><div class="highlight"><pre>
     <span class="c1"># first method, check if the fragments are defined as molecule flags</span>
     <span class="n">fragment_flags</span> <span class="o">=</span> <span class="p">[</span><span class="n">flag</span> <span class="k">for</span> <span class="n">flag</span> <span class="ow">in</span> <span class="n">mol</span><span class="o">.</span><span class="n">flags</span> <span class="k">if</span> <span class="n">flag</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s1">&#39;frag_&#39;</span><span class="p">)]</span>
     <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">fragment_flags</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">0</span><span class="p">:</span>
-        <span class="n">fragment_mols</span> <span class="o">=</span> <span class="p">{</span><span class="n">frag</span><span class="o">.</span><span class="n">removeprefix</span><span class="p">(</span><span class="s1">&#39;frag_&#39;</span><span class="p">):</span> <span class="n">plams</span><span class="o">.</span><span class="n">Molecule</span><span class="p">()</span> <span class="k">for</span> <span class="n">frag</span> <span class="ow">in</span> <span class="n">fragment_flags</span><span class="p">}</span>
+        <span class="c1"># we split here to get of the frag_ prefix</span>
+        <span class="n">fragment_mols</span> <span class="o">=</span> <span class="p">{</span><span class="n">frag</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;_&#39;</span><span class="p">,</span> <span class="mi">1</span><span class="p">)[</span><span class="mi">1</span><span class="p">]:</span> <span class="n">plams</span><span class="o">.</span><span class="n">Molecule</span><span class="p">()</span> <span class="k">for</span> <span class="n">frag</span> <span class="ow">in</span> <span class="n">fragment_flags</span><span class="p">}</span>
         <span class="k">for</span> <span class="n">frag</span> <span class="ow">in</span> <span class="n">fragment_flags</span><span class="p">:</span>
-            <span class="n">frag_name</span> <span class="o">=</span> <span class="n">frag</span><span class="o">.</span><span class="n">removeprefix</span><span class="p">(</span><span class="s1">&#39;frag_&#39;</span><span class="p">)</span>
+            <span class="n">frag_name</span> <span class="o">=</span> <span class="n">frag</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;_&#39;</span><span class="p">,</span> <span class="mi">1</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
             <span class="n">indices</span> <span class="o">=</span> <span class="p">[]</span>
             <span class="n">index_line</span> <span class="o">=</span> <span class="n">ensure_list</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">flags</span><span class="p">[</span><span class="n">frag</span><span class="p">])</span>
             <span class="k">for</span> <span class="n">indx</span> <span class="ow">in</span> <span class="n">index_line</span><span class="p">:</span>