tutorial_01_rdkit.ipynb

{"cells":[{"cell_type":"markdown","metadata":{"id":"te474oDesjWw"},"source":["**An Introduction to the RDKit for Cheminformatics**"]},{"cell_type":"markdown","metadata":{"id":"kVeq5geMsjW0"},"source":["Import the necessary Python libraries"]},{"cell_type":"code","source":["!pip install rdkit-pypi mols2grid"],"metadata":{"id":"YqchOyDAsxxI","executionInfo":{"status":"ok","timestamp":1644719513770,"user_tz":300,"elapsed":3204,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"40ab5db3-6a06-4382-df5f-3af7a7d33de0","colab":{"base_uri":"https://localhost:8080/"}},"execution_count":null,"outputs":[{"output_type":"stream","name":"stdout","text":["Requirement already satisfied: rdkit-pypi in /usr/local/lib/python3.7/dist-packages (2021.9.4)\n","Requirement already satisfied: mols2grid in /usr/local/lib/python3.7/dist-packages (0.2.0)\n","Requirement already satisfied: Pillow in /usr/local/lib/python3.7/dist-packages (from rdkit-pypi) (7.1.2)\n","Requirement already satisfied: numpy>=1.19 in /usr/local/lib/python3.7/dist-packages (from rdkit-pypi) (1.19.5)\n","Requirement already satisfied: pandas in /usr/local/lib/python3.7/dist-packages (from mols2grid) (1.3.5)\n","Requirement already satisfied: jinja2>=2.11.0 in /usr/local/lib/python3.7/dist-packages (from mols2grid) (2.11.3)\n","Requirement already satisfied: MarkupSafe>=0.23 in /usr/local/lib/python3.7/dist-packages (from jinja2>=2.11.0->mols2grid) (2.0.1)\n","Requirement already satisfied: pytz>=2017.3 in /usr/local/lib/python3.7/dist-packages (from pandas->mols2grid) (2018.9)\n","Requirement already satisfied: python-dateutil>=2.7.3 in /usr/local/lib/python3.7/dist-packages (from pandas->mols2grid) (2.8.2)\n","Requirement already satisfied: six>=1.5 in /usr/local/lib/python3.7/dist-packages (from python-dateutil>=2.7.3->pandas->mols2grid) (1.15.0)\n"]}]},{"cell_type":"code","execution_count":null,"metadata":{"id":"2dpclgiysjW0"},"outputs":[],"source":["from rdkit import Chem #RDKit Chemistry\n","from rdkit.Chem.Draw import IPythonConsole #RDKit drawing\n","from rdkit.Chem import Draw #RDKit drawing\n","# A few settings to improve the quality of structures \n","from rdkit.Chem import rdDepictor\n","IPythonConsole.ipython_useSVG = True\n","rdDepictor.SetPreferCoordGen(True)\n","from rdkit.Chem import PandasTools #Add the ability to add a molecule to a dataframegrid\n","import urllib.request #Use to download files\n","import mols2grid #The mols2grid library provides a convenient way of displaying molecules in a grid"]},{"cell_type":"markdown","metadata":{"id":"uMd3tsihsjW2"},"source":["Create a molecule (benzene) from a SMILES string"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"hXnfBzp5sjW2"},"outputs":[],"source":["mol = Chem.MolFromSmiles(\"c1ccccc1\")"]},{"cell_type":"code","execution_count":null,"metadata":{"scrolled":true,"id":"5xlbMojjsjW3","executionInfo":{"status":"ok","timestamp":1644719513771,"user_tz":300,"elapsed":17,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"080ff5d3-f503-4583-e05d-f4809dbc02a5","colab":{"base_uri":"https://localhost:8080/","height":171}},"outputs":[{"output_type":"execute_result","data":{"image/png":"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\n","text/html":["<?xml 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style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 284.1,40.9 L 284.0,109.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-4 atom-5' d='M 284.0,109.1 L 224.9,143.2' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-4 atom-5' d='M 269.0,103.6 L 227.7,127.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n</svg>\n"},"metadata":{},"execution_count":41}],"source":["mol"]},{"cell_type":"markdown","metadata":{"id":"N0ylAL1NsjW4"},"source":["Get SMILES fro Gleevec from ChEMBL\n","\n","- [From ChEMBL](https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL941)"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"bPL8FHD9sjW4"},"outputs":[],"source":["glvc = Chem.MolFromSmiles(\"CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1\")"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"J3z4qnoesjW5","executionInfo":{"status":"ok","timestamp":1644719513943,"user_tz":300,"elapsed":187,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"3159f95e-134b-4361-91b0-83a5dbd01c2c","colab":{"base_uri":"https://localhost:8080/","height":171}},"outputs":[{"output_type":"execute_result","data":{"image/png":"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urllib.request.urlretrieve(\"https://raw.githubusercontent.com/PatWalters/EFMC/main/example_compounds.sdf\")\n","mols = [x for x in Chem.SDMolSupplier(filename)]"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"jk_xcMdAsjW7","executionInfo":{"status":"ok","timestamp":1644719514059,"user_tz":300,"elapsed":6,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"fa110b53-59df-48fb-ac5f-a0000570756e","colab":{"base_uri":"https://localhost:8080/"}},"outputs":[{"output_type":"execute_result","data":{"text/plain":["[<rdkit.Chem.rdchem.Mol at 0x7fb2609500d0>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950760>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950490>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950940>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950080>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950120>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb260950710>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb26094a3f0>,\n"," <rdkit.Chem.rdchem.Mol at 0x7fb26094af80>,\n"," <rdkit.Chem.rdchem.Mol at 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2509.2 \" fill=\"#FF0000\"/>\n<path class=\"atom-19\" d=\"M 317.1 2505.0 L 317.7 2505.0 L 317.7 2507.0 L 320.0 2507.0 L 320.0 2505.0 L 320.7 2505.0 L 320.7 2509.6 L 320.0 2509.6 L 320.0 2507.5 L 317.7 2507.5 L 317.7 2509.6 L 317.1 2509.6 L 317.1 2505.0 \" fill=\"#0000FF\"/>\n<path class=\"atom-19\" d=\"M 321.9 2505.0 L 323.4 2507.4 Q 323.5 2507.7, 323.8 2508.1 Q 324.0 2508.5, 324.0 2508.6 L 324.0 2505.0 L 324.6 2505.0 L 324.6 2509.6 L 324.0 2509.6 L 322.4 2507.0 Q 322.2 2506.6, 322.0 2506.3 Q 321.8 2505.9, 321.8 2505.8 L 321.8 2509.6 L 321.2 2509.6 L 321.2 2505.0 L 321.9 2505.0 \" fill=\"#0000FF\"/>\n<path class=\"atom-25\" d=\"M 303.5 2472.9 L 304.9 2475.3 Q 305.1 2475.6, 305.3 2476.0 Q 305.6 2476.4, 305.6 2476.5 L 305.6 2472.9 L 306.2 2472.9 L 306.2 2477.5 L 305.6 2477.5 L 304.0 2474.8 Q 303.8 2474.5, 303.6 2474.2 Q 303.4 2473.8, 303.3 2473.7 L 303.3 2477.5 L 302.7 2477.5 L 302.7 2472.9 L 303.5 2472.9 \" fill=\"#0000FF\"/>\n</svg>"},"metadata":{},"execution_count":46}],"source":["Draw.MolsToGridImage(mols,molsPerRow=4,useSVG=True)"]},{"cell_type":"markdown","metadata":{"id":"WUCxOWQxsjW8"},"source":["We can use the mols2grid library to display molecules in a grid"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"w9rq-luQsjW8","executionInfo":{"status":"ok","timestamp":1644719514854,"user_tz":300,"elapsed":10,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"ed2c847f-a286-4a19-fe12-e251e4ad8a95","colab":{"base_uri":"https://localhost:8080/","height":840}},"outputs":[{"output_type":"stream","name":"stderr","text":["/usr/local/lib/python3.7/dist-packages/mols2grid/select.py:26: UserWarning: Overwriting non-empty 'default' grid selection: {10: 'Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1', 11: 'Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1', 12: 'Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1'}\n","  f\"Overwriting non-empty {name!r} grid selection: {str(overwrite)}\"\n"]},{"output_type":"execute_result","data":{"text/html":["<script>\n","    function fit_height(obj) {\n","        obj.style.height = 0;\n","        var height = obj.contentDocument.body.scrollHeight + 18 + 'px';\n","        obj.style.height = height;\n","    }\n","</script>\n","<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n","\n","height=\"200\"\n","\n","\n","allow=\"clipboard-write\"\n","\n","srcdoc=\"&lt;html&gt;\n","  &lt;meta charset=&quot;utf-8&quot;&gt;\n","  &lt;head&gt;\n","    &lt;style&gt;\n","    #mols2grid.gridcontainer {\n","    display: block;\n","    padding-left: 1em;\n","    max-width: 820px;\n","    width: 820px;\n","}\n","#mols2grid .cell {\n","    border: 1px solid #cccccc;\n","    text-align: center;\n","    vertical-align: top;\n","    max-width: 160px;\n","    width: 160px;\n","    font-family: &#x27;DejaVu&#x27;, sans-serif;\n","    font-size: 12pt;\n","    padding: 0;\n","    margin: 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class=&quot;list&quot;&gt;&lt;div class=&quot;cell&quot; data-mols2grid-id=&quot;0&quot;&gt;&lt;input type=&quot;checkbox&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;data data-img&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileInfo&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileComments&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileChiralFlag&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&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","          \n","          &lt;div id=&quot;chkbox-dropdown&quot; class=&quot;dropdown&quot;&gt;\n","    &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;chkboxDropdown&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&quot; aria-labelledby=&quot;checkboxDropdownMenu&quot;&gt;\n","        &lt;button id=&quot;btn-chkbox-all&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check all&lt;/button&gt;\n","        &lt;button id=&quot;btn-chkbox-none&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Uncheck all&lt;/button&gt;\n","        &lt;button id=&quot;btn-chkbox-invert&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Invert&lt;/button&gt;\n","        &lt;div class=&quot;dropdown-divider&quot;&gt;&lt;/div&gt;\n","        &lt;button id=&quot;btn-chkbox-copy&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Copy to clipboard&lt;/button&gt;\n","        &lt;button id=&quot;btn-chkbox-dlsmi&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save SMILES&lt;/button&gt;\n","        &lt;button id=&quot;btn-chkbox-dlcsv&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save CSV&lt;/button&gt;\n","    &lt;/div&gt;\n","&lt;/div&gt;\n","          \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-_Name&quot;&gt;_Name&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-_MolFileInfo&quot;&gt;_MolFileInfo&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-_MolFileComments&quot;&gt;_MolFileComments&lt;/button&gt;\n","              \n","              \n","              \n","              \n","              \n","              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data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n","    page: 15,\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","});\n","listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n","listObj.add([{&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;168691 CHEMBL318804&quot;, &quot;data-mols2grid-id-copy&quot;: 0}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;86358 CHEMBL162&quot;, &quot;data-mols2grid-id-copy&quot;: 1}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1&quot;, &quot;mols2grid-id&quot;: 2, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;575087 CHEMBL576683&quot;, &quot;data-mols2grid-id-copy&quot;: 2}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1&quot;, &quot;mols2grid-id&quot;: 3, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;575065 CHEMBL571484&quot;, &quot;data-mols2grid-id-copy&quot;: 3}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1&quot;, &quot;mols2grid-id&quot;: 4, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;575047 CHEMBL568937&quot;, &quot;data-mols2grid-id-copy&quot;: 4}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1&quot;, &quot;mols2grid-id&quot;: 5, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, 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&quot;data-SMILES&quot;: &quot;O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1&quot;, &quot;mols2grid-id&quot;: 44, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;370082 CHEMBL220110&quot;, &quot;data-mols2grid-id-copy&quot;: 44}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21&quot;, &quot;mols2grid-id&quot;: 45, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;412025 CHEMBL437943&quot;, &quot;data-mols2grid-id-copy&quot;: 45}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1&quot;, &quot;mols2grid-id&quot;: 46, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;603516 CHEMBL599224&quot;, &quot;data-mols2grid-id-copy&quot;: 46}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\\\\c1ccc2ncccc2c1&quot;, &quot;mols2grid-id&quot;: 47, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;395709 CHEMBL235345&quot;, &quot;data-mols2grid-id-copy&quot;: 47}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2&quot;, &quot;mols2grid-id&quot;: 48, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;603518 CHEMBL599428&quot;, &quot;data-mols2grid-id-copy&quot;: 48}, {&quot;data-_MolFileInfo&quot;: &quot;  -OEChem-08072111262D&quot;, &quot;data-SMILES&quot;: &quot;O=C(NCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1&quot;, &quot;mols2grid-id&quot;: 49, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-img&quot;: null, &quot;data-_Name&quot;: &quot;370024 CHEMBL220343&quot;, &quot;data-mols2grid-id-copy&quot;: 49}]);\n","// filter\n","if (window.parent.mols2grid_lists === undefined) {\n","    window.parent.mols2grid_lists = {};\n","}\n","window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n","\n","\n","// selection\n","class MolStorage extends Map {\n","    multi_set(_id, _smiles) {\n","        for (let i=0; i &lt; _id.length; i++) {\n","            this.set(_id[i], _smiles[i]);\n","        }\n","    }\n","    multi_del(_id) {\n","        for (let i=0; i &lt; _id.length; i++) {\n","            this.delete(_id[i]);\n","        };\n","    }\n","    to_dict() {\n","        var content = &quot;{&quot;;\n","        for (let [key, value] of this) {\n","            content += key + &quot;:&quot; + JSON.stringify(value) + &quot;,&quot;;\n","        }\n","        content = content.length &gt; 1 ? content.slice(0, -1) : content;\n","        content += &quot;}&quot;;\n","        return content\n","    }\n","    download_smi(fileName) {\n","        var content = &quot;SMILES index\\n&quot;;\n","        for (let [key, value] of this) {\n","            content += value + &quot; &quot; + key + &quot;\\n&quot;;\n","        }\n","        var a = document.createElement(&quot;a&quot;);\n","        var file = new Blob([content], {type: &quot;text/plain&quot;});\n","        a.href = URL.createObjectURL(file);\n","        a.download = fileName;\n","        a.click();\n","        a.remove();\n","    }\n","}\n","var SELECTION = new MolStorage();\n","\n","\n","\n","// kernel\n","var kernel_env = null;\n","if (window.parent.IPython !== undefined) {\n","    // Jupyter notebook\n","    kernel_env = &quot;jupyter&quot;;\n","    var kernel = window.parent.IPython.notebook.kernel;\n","    kernel.execute(&#x27;from mols2grid.select import register as _m2g_reg&#x27;)\n","    function add_selection(grid_id, _id, smiles) {\n","        SELECTION.multi_set(_id, smiles);\n","        kernel.execute(&quot;_m2g_reg.add_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;,&quot;+JSON.stringify(smiles)+&quot;)&quot;);\n","    }\n","    function del_selection(grid_id, _id) {\n","        SELECTION.multi_del(_id);\n","        kernel.execute(&quot;_m2g_reg.del_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;)&quot;);\n","    }\n","} else if (window.parent.google !== undefined) {\n","    // Google colab\n","    kernel_env = &quot;colab&quot;;\n","    var kernel = window.parent.google.colab.kernel;\n","    function add_selection(grid_id, _id, smiles) {\n","        SELECTION.multi_set(_id, smiles);\n","        (async function() {\n","        const result = await kernel.invokeFunction(&#x27;_m2g_reg.add_selection&#x27;,\n","                                                   [grid_id, _id, smiles], {});\n","        })();\n","    }\n","    function del_selection(grid_id, _id) {\n","        SELECTION.multi_del(_id);\n","        (async function() {\n","        const result = await kernel.invokeFunction(&#x27;_m2g_reg.del_selection&#x27;,\n","                                                   [grid_id, _id], {});\n","        })();\n","    }\n","} else {\n","    function add_selection(grid_id, _id, smiles) {\n","        SELECTION.multi_set(_id, smiles);\n","    }\n","    function del_selection(grid_id, _id) {\n","        SELECTION.multi_del(_id);\n","    }\n","}\n","\n","\n","\n","\n","// sort\n","var sort_field = &quot;mols2grid-id&quot;;\n","var sort_order = &quot;asc&quot;;\n","function mols2gridSortFunction(itemA, itemB, options) {\n","    var x = itemA.values()[options.valueName];\n","    var y = itemB.values()[options.valueName];\n","    if (typeof x === &quot;number&quot;) {\n","        if (isFinite(x - y)) {\n","            return x - y; \n","        } else {\n","            return isFinite(x) ? -1 : 1;\n","        }\n","    } else {\n","        x = x.toLowerCase();\n","        y = y.toLowerCase();\n","        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n","    }\n","}\n","function checkboxSort(itemA, itemB, options) {\n","    if (itemA.elm !== undefined) {\n","        var checkedA = itemA.elm.firstChild.checked;\n","        if (itemB.elm !== undefined) {\n","            var checkedB = itemB.elm.firstChild.checked;\n","            if (checkedA &amp;&amp; !checkedB) {\n","                return -1;\n","            } else if (!checkedA &amp;&amp; checkedB) {\n","                return 1;\n","            } else {\n","                return 0;\n","            }\n","        } else {\n","            return -1;\n","        }\n","    } else if (itemB.elm !== undefined) {\n","        return 1;\n","    } else {\n","        return 0;\n","    }\n","}\n","$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n","    var _field = $(this).attr(&quot;data-name&quot;);\n","    if (_field == sort_field) {\n","        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n","        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n","    } else {\n","        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n","        sort_order = &quot;asc&quot;;\n","        sort_field = _field;\n","        $(this).addClass(&quot;active&quot;);\n","    }\n","    $(this).addClass(&quot;arrow-&quot; + sort_order)\n","    if (sort_field == &quot;checkbox&quot;) {\n","        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n","    } else {\n","        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n","    }\n","});\n","\n","\n","\n","\n","\n","\n","// selection modifyers and export options\n","// check all\n","$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n","    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n","    var n_items = 15;\n","    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n","    var _id = [];\n","    var _smiles = [];\n","    for (let i = 0; i &lt; last_page; i++) {\n","        listObj.show(i * n_items + 1, n_items);\n","        $(&quot;input:checkbox&quot;).each(function() {\n","            this.checked = true;\n","            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n","            _smiles.push($($(this).siblings(&quot;.data-SMILES&quot;)[0]).text());\n","        });\n","    }\n","    listObj.show((current_page - 1) * n_items + 1, n_items);\n","    add_selection(&quot;default&quot;, _id, _smiles);\n","});\n","// uncheck all\n","$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n","    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n","    var n_items = 15;\n","    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n","    var _id = [];\n","    for (let i = 0; i &lt; last_page; i++) {\n","        listObj.show(i * n_items + 1, n_items);\n","        $(&quot;input:checkbox:checked&quot;).each(function() {\n","            this.checked = false;\n","            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n","        });\n","    }\n","    listObj.show((current_page - 1) * n_items + 1, n_items);\n","    del_selection(&quot;default&quot;, _id);\n","});\n","// invert\n","$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n","    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n","    var n_items = 15;\n","    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n","    var _id_add = [];\n","    var _id_del = [];\n","    var _smiles = [];\n","    for (let i = 0; i &lt; last_page; i++) {\n","        listObj.show(i * n_items + 1, n_items);\n","        $(&quot;input:checkbox&quot;).each(function() {\n","            this.checked = !this.checked;\n","            var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n","            if (this.checked) {\n","                _id_add.push(_id);\n","                _smiles.push($(this).siblings(&quot;.data-SMILES&quot;).first().text());\n","            } else {\n","                _id_del.push(_id);\n","            }\n","        });\n","    }\n","    listObj.show((current_page - 1) * n_items + 1, n_items);\n","    del_selection(&quot;default&quot;, _id_del);\n","    add_selection(&quot;default&quot;, _id_add, _smiles);\n","});\n","// copy to clipboard\n","$(&quot;#btn-chkbox-copy&quot;).click(function(e) {\n","    navigator.clipboard.writeText(SELECTION.to_dict());\n","});\n","// export smiles\n","$(&quot;#btn-chkbox-dlsmi&quot;).click(function(e) {\n","    SELECTION.download_smi(&quot;selection.smi&quot;);\n","});\n","// export CSV\n","$(&quot;#btn-chkbox-dlcsv&quot;).click(function(e) {\n","    var sep = &quot;\\t&quot;\n","    // same order as subset + tooltip\n","    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n","                       .map(elm =&gt; elm.classList[1]);\n","    // remove &#x27;data-&#x27;\n","    var header = columns.map(name =&gt; name.slice(5));\n","    // csv content\n","    header = [&quot;index&quot;].concat(header).join(sep);\n","    var content = header + &quot;\\n&quot;;\n","    for (let [index, smiles] of SELECTION.entries()) {\n","        var data = listObj.items[index].values();\n","        content += index;\n","        columns.forEach((key) =&gt; {\n","            content += sep + data[key];\n","        })\n","        content += &quot;\\n&quot;;\n","    }\n","    var a = document.createElement(&quot;a&quot;);\n","    var file = new Blob([content], {type: &quot;text/csv&quot;});\n","    a.href = URL.createObjectURL(file);\n","    a.download = &quot;selection.csv&quot;;\n","    a.click();\n","    a.remove();\n","});\n","// update selection on checkbox click\n","listObj.on(&quot;updated&quot;, function (list) {\n","    $(&quot;input:checkbox&quot;).change(function() {\n","        var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n","        if (this.checked) {\n","            var _smiles = $($(this).siblings(&quot;.data-SMILES&quot;)[0]).text();\n","            add_selection(&quot;default&quot;, [_id], [_smiles]);\n","        } else {\n","            del_selection(&quot;default&quot;, [_id]);\n","        }\n","    }); \n","});\n","\n","\n","\n","\n","\n","// generate images for the currently displayed molecules\n","var draw_opts = {&quot;width&quot;: 160, &quot;height&quot;: 120};\n","var json_draw_opts = JSON.stringify(draw_opts);\n","\n","var smarts_matches = {};\n","\n","// Load RDKit\n","window\n",".initRDKitModule()\n",".then(function(RDKit) {\n","    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n","    window.RDKit = RDKit;\n","    window.RDKitModule = RDKit;\n","\n","    // search bar\n","    function SmartsSearch(query, columns) {\n","    var smiles_col = columns[0];\n","    smarts_matches = {};\n","    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n","    var qmol = RDKit.get_qmol(query);\n","    if (qmol.is_valid()) {\n","        for (var k = 0, kl = listObj.items.length; k &lt; kl; k++) {\n","            var item = listObj.items[k];\n","            var smiles = item.values()[smiles_col]\n","            var mol = RDKit.get_mol(smiles);\n","            if (mol.is_valid()) {\n","                var results = JSON.parse(mol.get_substruct_match(qmol));\n","                if (results.atoms) {\n","                    item.found = true;\n","                    \n","                    smarts_matches[smiles] = results;\n","                    \n","                } else {\n","                    item.found = false;\n","                }\n","            } else {\n","                item.found = false;\n","            }\n","            mol.delete();\n","        }\n","    }\n","    qmol.delete();\n","}\n","var search_type = &quot;Text&quot;;\n","$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n","    search_type = $(this).text();\n","    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n","    $(this).addClass(&quot;active&quot;);\n","});\n","$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n","    var query = e.target.value;\n","    if (search_type === &quot;Text&quot;) {\n","        smarts_matches = {};\n","        listObj.search(query, [&#x27;data-_Name&#x27;, &#x27;data-_MolFileInfo&#x27;, &#x27;data-_MolFileComments&#x27;, &#x27;data-_MolFileChiralFlag&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-SMILES&#x27;]);\n","    } else {\n","        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n","    }\n","});\n","\n","    \n","    // generate images for the currently displayed molecules\n","RDKit.prefer_coordgen(true);\n","function draw_mol(smiles) {\n","    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n","    var svg = &quot;&quot;;\n","    if (mol.is_valid()) {\n","        var highlights = smarts_matches[smiles];\n","        if (highlights) {\n","            var details = Object.assign({}, draw_opts, highlights);\n","            details = JSON.stringify(details);\n","        } else {\n","            var details = json_draw_opts;\n","        }\n","        svg = mol.get_svg_with_highlights(details);\n","    }\n","    mol.delete();\n","    if (svg == &quot;&quot;) {\n","        return &#x27;&lt;svg width=&quot;160&quot; height=&quot;120&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 160 120&quot;&gt;&lt;/svg&gt;&#x27;;\n","    }\n","    return svg;\n","}\n","listObj.on(&quot;updated&quot;, function (list) {\n","    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n","    if (query === &quot;&quot;) {\n","        smarts_matches = {};\n","    }\n","    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n","        var $t = $(this);\n","        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text()\n","        var svg = draw_mol(smiles);\n","        $t.children(&quot;.data-img&quot;).html(svg);\n","    });\n","});\n","    \n","\n","    // trigger update to activate tooltips, draw images, setup callbacks...\n","    listObj.update();\n","    // resize iframe to fit content\n","    if (window.frameElement) {\n","        window.parent.fit_height(window.frameElement);\n","    }\n","});\n","    &lt;/script&gt;\n","  &lt;/body&gt;\n","&lt;/html&gt;\">\n","</iframe>"],"text/plain":["<IPython.core.display.HTML object>"]},"metadata":{},"execution_count":47}],"source":["mols2grid.display(mols)"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"LB7iEjfasjW8","executionInfo":{"status":"ok","timestamp":1644719611216,"user_tz":300,"elapsed":113,"user":{"displayName":"","photoUrl":"","userId":""}},"outputId":"fe9ebb90-52bd-48d9-98fd-66ef6e740928","colab":{"base_uri":"https://localhost:8080/"}},"outputs":[{"output_type":"execute_result","data":{"text/plain":["{10: 'Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1',\n"," 11: 'Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1'}"]},"metadata":{},"execution_count":52}],"source":["mols2grid.get_selection()"]},{"cell_type":"code","execution_count":null,"metadata":{"id":"SlVHMF1AsjW_"},"outputs":[],"source":[""]}],"metadata":{"kernelspec":{"display_name":"Python 3 (ipykernel)","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.9.7"},"colab":{"name":"Copy of Copy of tutorial_01_rdkit.ipynb","provenance":[{"file_id":"https://github.com/PatWalters/EFMC/blob/main/tutorial_01_rdkit.ipynb","timestamp":1644719655992},{"file_id":"https://github.com/PatWalters/EFMC/blob/main/tutorial_01_rdkit.ipynb","timestamp":1644717012365}],"collapsed_sections":[]}},"nbformat":4,"nbformat_minor":0}