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exploratory_data_analysis_with_bemis-murcko_frameworks.ipynb
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href=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/css/bootstrap.min.css&quot; integrity=&quot;sha384-B0vP5xmATw1+K9KRQjQERJvTumQW0nPEzvF6L/Z6nronJ3oUOFUFpCjEUQouq2+l&quot; crossorigin=&quot;anonymous&quot;&gt;\n&lt;script src=&quot;https://code.jquery.com/jquery-3.5.1.slim.min.js&quot; integrity=&quot;sha384-DfXdz2htPH0lsSSs5nCTpuj/zy4C+OGpamoFVy38MVBnE+IbbVYUew+OrCXaRkfj&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2021.3.2/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n &lt;!-- custom header --&gt;\n \n &lt;/head&gt;\n &lt;body&gt;\n &lt;div id=&quot;mols2grid&quot; class=&quot;gridcontainer grid-details_2&quot;&gt;\n &lt;div class=&quot;row mb-3&quot;&gt;\n &lt;div class=&quot;list&quot;&gt;&lt;div class=&quot;cell&quot; data-mols2grid-id=&quot;0&quot;&gt;&lt;div class=&quot;data data-img&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-pIC50&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n &lt;/div&gt;\n &lt;div class=&quot;d-inline&quot;&gt;\n &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n Sort by\n &lt;/button&gt;\n &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n \n \n \n \n \n &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n \n \n \n \n \n &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-pIC50&quot;&gt;Pic50&lt;/button&gt;\n \n \n \n &lt;/div&gt;\n &lt;/div&gt;\n &lt;div class=&quot;input-group row pl-4&quot;&gt;\n &lt;input type=&quot;text&quot; id=&quot;searchbar&quot; class=&quot;form-control&quot; placeholder=&quot;Search&quot; aria-label=&quot;Search&quot; aria-describedby=&quot;basic-addon1&quot;&gt;\n &lt;div class=&quot;input-group-append&quot;&gt;\n &lt;button id=&quot;searchBtn&quot; class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;🔎&lt;/button&gt;\n &lt;div class=&quot;dropdown-menu dropdown-menu-right&quot;&gt;\n &lt;button id=&quot;txtSearch&quot; class=&quot;search-btn dropdown-item active&quot;&gt;Text&lt;/button&gt;\n &lt;button id=&quot;smartsSearch&quot; class=&quot;search-btn dropdown-item&quot;&gt;SMARTS&lt;/button&gt;\n &lt;/div&gt;\n &lt;/div&gt;\n &lt;/div&gt;\n &lt;/div&gt;\n &lt;/div&gt;\n &lt;/div&gt;\n &lt;script&gt;\n // RDKit\nonRuntimeInitialized: initRDKitModule().then(function(instance) {\n RDKitModule = instance;\n console.log(&#x27;RDKit version: &#x27; + RDKitModule.version());\n});\n// list.js\nvar listObj = new List(&#x27;mols2grid&#x27;, {\n valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-SMILES&#x27;, &#x27;data-img&#x27;, &#x27;data-pIC50&#x27;],\n item: &#x27;&lt;div class=&quot;cell&quot; data-mols2grid-id=&quot;0&quot;&gt;&lt;div class=&quot;data data-img&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-pIC50&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n page: 8,\n pagination: {\n name: &quot;pagination&quot;,\n item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n innerWindow: 1,\n outerWindow: 1,\n },\n});\nlistObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\nlistObj.add([{&quot;data-SMILES&quot;: &quot;CC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1&quot;, &quot;data-img&quot;: &quot;&lt;?xml version=&#x27;1.0&#x27; 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