1_Introduction_to_RDKit.ipynb

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      "source": [
        "# **1- RDKit Introduction** ✍\n"
      ]
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      "source": [
        "Installing libraries."
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      "metadata": {
        "id": "5yhg0MEjN5Em"
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      "source": [
        "!pip install rdkit-pypi pandas seaborn mols2grid requests"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "BKJEOBWeN5Eq"
      },
      "source": [
        "Importing libraries. "
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      "execution_count": null,
      "metadata": {
        "id": "W_eAPKkNN5Eq"
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      "source": [
        "from rdkit import Chem                                  # for Chemistry\n",
        "from rdkit.Chem.Draw import IPythonConsole              # for drawing\n",
        "from rdkit.Chem import Draw                             # for drawing\n",
        "\n",
        "# \"Further settings to improve structure qualities\" \n",
        "from rdkit.Chem import rdDepictor\n",
        "IPythonConsole.ipython_useSVG = True\n",
        "rdDepictor.SetPreferCoordGen(True)\n",
        "from rdkit.Chem import PandasTools                      # allow's to add a molecule to dataframe\n",
        "import mols2grid                                        # to display molecule's in a grid \n",
        "import requests"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "MMQJRKkeN5Er"
      },
      "source": [
        "### Displaying a single molecule from SMILES string"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "A3NH4ibMN5Et",
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        "outputId": "e4f6d4bf-04af-42b7-d8a6-66f1dcdda360"
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              "<rdkit.Chem.rdchem.Mol at 0x7f0805ed4c80>"
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\n"
          },
          "metadata": {},
          "execution_count": 19
        }
      ],
      "source": [
        "aspirin = Chem.MolFromSmiles(\"CC(=O)OC1=CC=CC=C1C(=O)O\")\n",
        "aspirin"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Dr8fu_IFN5Ez",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 171
        },
        "outputId": "b5f59367-c5da-4088-e2e2-4b4a52160ebb"
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<rdkit.Chem.rdchem.Mol at 0x7f0805ed4b30>"
            ],
            "text/html": [
              "<?xml version='1.0' encoding='iso-8859-1'?>\n",
              "<svg version='1.1' baseProfile='full'\n",
              "              xmlns='http://www.w3.org/2000/svg'\n",
              "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
              "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
              "                  xml:space='preserve'\n",
              "width='450px' height='150px' viewBox='0 0 450 150'>\n",
              "<!-- END OF HEADER -->\n",
              "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
              "<path class='bond-0 atom-0 atom-1' d='M 235.2,36.2 L 240.6,41.1' 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-0 atom-0 atom-1' d='M 240.6,41.1 L 246.1,46.0' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
              "<path class='bond-1 atom-1 atom-2' d='M 253.8,48.6 L 261.6,46.9' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
              "<path class='bond-1 atom-1 atom-2' d='M 261.6,46.9 L 269.3,45.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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\n"
          },
          "metadata": {},
          "execution_count": 18
        }
      ],
      "source": [
        "fexinidazole = Chem.MolFromSmiles(\"CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]\")\n",
        "fexinidazole"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "LWImA7jjN5E0"
      },
      "source": [
        "### Reading Multiple Chemical Structures\n",
        "\n",
        "(https://pubchem.ncbi.nlm.nih.gov/#query=anti%20cancer%20drugs)"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "# List of anti-cancer drugs from PubChem, downloaded as .sdf format and uploaded to colab notebook. \n",
        "\n",
        "molecules = [x for x in Chem.SDMolSupplier(\"/content/PubChem_compound_text_anti cancer drugs_records.sdf\")] # reads the molecules into a list.\n",
        "molecules"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "Zz0tYd3lJrjI",
        "outputId": "09c96fd3-817b-4d1f-dc3e-8c63a95419e2"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "[<rdkit.Chem.rdchem.Mol at 0x7f6201f33740>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f33660>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f337b0>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f33820>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f33890>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f33900>,\n",
              " <rdkit.Chem.rdchem.Mol at 0x7f6201f33970>]"
            ]
          },
          "metadata": {},
          "execution_count": 12
        }
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "0Brn8bf4N5E2"
      },
      "source": [
        "### Displaying Multiple Chemical Structures in a Grid\n",
        "A built-in [MolsToGridImage](https://www.rdkit.org/docs/source/rdkit.Chem.Draw.html) method in RDKit provides a convenient way of displaying a grid of structures. "
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "LVLjnTX6N5E2",
        "outputId": "07e2c642-eee0-4f56-c24b-7de6a7078117",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 421
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<IPython.core.display.SVG object>"
            ],
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L 498.4 286.5 L 498.4 281.9 \" fill=\"#000000\"/>\n<path class=\"atom-29\" d=\"M 511.1 304.3 L 511.7 304.3 L 511.7 306.3 L 514.1 306.3 L 514.1 304.3 L 514.7 304.3 L 514.7 308.9 L 514.1 308.9 L 514.1 306.8 L 511.7 306.8 L 511.7 308.9 L 511.1 308.9 L 511.1 304.3 \" fill=\"#000000\"/>\n<path class=\"atom-30\" d=\"M 521.7 294.2 L 522.3 294.2 L 522.3 296.1 L 524.7 296.1 L 524.7 294.2 L 525.3 294.2 L 525.3 298.8 L 524.7 298.8 L 524.7 296.7 L 522.3 296.7 L 522.3 298.8 L 521.7 298.8 L 521.7 294.2 \" fill=\"#000000\"/>\n<path class=\"atom-19\" d=\"M 463.4,308.7 L 463.4,310.9 L 465.6,310.9 L 465.6,308.7 L 463.4,308.7\" style=\"fill:none;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n</svg>"
          },
          "metadata": {},
          "execution_count": 15
        }
      ],
      "source": [
        "Draw.MolsToGridImage(molecules,molsPerRow=4,useSVG=True)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "vj7xGDr7N5E3"
      },
      "source": [
        "To generate grid that allow selection of molecules, a [mols2grid](https://github.com/cbouy/mols2grid) Python library can be used. "
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "TsxQMR1TN5E4",
        "outputId": "a7871b58-06ef-4f1b-969b-fb1655074ab9",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 382,
          "referenced_widgets": [
            "2200d12291c14957aa0b4a2c6ea88cba",
            "bb6e8060435142eda4a31168925b421d"
          ]
        }
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "MolGridWidget()"
            ],
            "application/vnd.jupyter.widget-view+json": {
              "version_major": 2,
              "version_minor": 0,
              "model_id": "2200d12291c14957aa0b4a2c6ea88cba"
            }
          },
          "metadata": {
            "application/vnd.jupyter.widget-view+json": {
              "colab": {
                "custom_widget_manager": {
                  "url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
                }
              }
            }
          }
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<IPython.core.display.HTML object>"
            ],
            "text/html": [
              "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
              "\n",
              "height=\"200\"\n",
              "\n",
              "\n",
              "allow=\"clipboard-write\"\n",
              "\n",
              "\n",
              "sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\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: 0px;\n",
              "    float: left;\n",
              "}\n",
              "#mols2grid .cell:hover {\n",
              "    background-color: #e7e7e7 !important;\n",
              "}\n",
              "#mols2grid .cell .data-img {\n",
              "    padding: 0;\n",
              "    margin: 0;\n",
              "}\n",
              "#mols2grid .cell img, #mols2grid .cell svg {\n",
              "    max-width: 100%;\n",
              "    height: auto;\n",
              "    padding: 0;\n",
              "}\n",
              "#mols2grid .data {\n",
              "    overflow: hidden;\n",
              "    white-space: nowrap;\n",
              "    text-overflow: ellipsis;\n",
              "    display: block;\n",
              "}\n",
              "#mols2grid .arrow-asc:after {\n",
              "    content: &#x27;↑&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "#mols2grid .arrow-desc:after {\n",
              "    content: &#x27;↓&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "    /* custom CSS */\n",
              "    \n",
              "    &lt;/style&gt;\n",
              "    &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
              "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
              "&lt;script&gt;\n",
              "    function fit_height(obj) {\n",
              "        obj.style.height = 0;\n",
              "        var height = obj.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
              "        obj.style.height = height;\n",
              "    }\n",
              "&lt;/script&gt;\n",
              "&lt;link rel=&quot;stylesheet&quot; 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://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@2022.3.1/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-default&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;input type=&quot;checkbox&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;a tabindex=&quot;0&quot; class=&quot;data data-img mols2grid-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-_Name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileInfo&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileComments&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileChiralFlag&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPOUND_CID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_RMSD&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_DIVERSEORDER&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_PHARMACOPHORE_FEATURES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_HEAVY_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPONENT_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CACTVS_TAUTO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_ID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_ENERGY&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_FEATURE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_FINGERPRINT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_MULTIPOLES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_VOLUME&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COORDINATE_TYPE&quot; style=&quot;display: none;&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",
              "          \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-match&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check matching&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 arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;data-mols2grid-id&quot;&gt;mols2grid-id&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",
              "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-_MolFileChiralFlag&quot;&gt;_MolFileChiralFlag&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-PUBCHEM_COMPOUND_CID&quot;&gt;PUBCHEM_COMPOUND_CID&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-PUBCHEM_CONFORMER_RMSD&quot;&gt;PUBCHEM_CONFORMER_RMSD&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-PUBCHEM_CONFORMER_DIVERSEORDER&quot;&gt;PUBCHEM_CONFORMER_DIVERSEORDER&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-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&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-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&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-PUBCHEM_PHARMACOPHORE_FEATURES&quot;&gt;PUBCHEM_PHARMACOPHORE_FEATURES&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-PUBCHEM_HEAVY_ATOM_COUNT&quot;&gt;PUBCHEM_HEAVY_ATOM_COUNT&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-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&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-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&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-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&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-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&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-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&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-PUBCHEM_COMPONENT_COUNT&quot;&gt;PUBCHEM_COMPONENT_COUNT&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-PUBCHEM_CACTVS_TAUTO_COUNT&quot;&gt;PUBCHEM_CACTVS_TAUTO_COUNT&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-PUBCHEM_CONFORMER_ID&quot;&gt;PUBCHEM_CONFORMER_ID&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-PUBCHEM_MMFF94_ENERGY&quot;&gt;PUBCHEM_MMFF94_ENERGY&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-PUBCHEM_FEATURE_SELFOVERLAP&quot;&gt;PUBCHEM_FEATURE_SELFOVERLAP&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-PUBCHEM_SHAPE_FINGERPRINT&quot;&gt;PUBCHEM_SHAPE_FINGERPRINT&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-PUBCHEM_SHAPE_MULTIPOLES&quot;&gt;PUBCHEM_SHAPE_MULTIPOLES&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-PUBCHEM_SHAPE_SELFOVERLAP&quot;&gt;PUBCHEM_SHAPE_SELFOVERLAP&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-PUBCHEM_SHAPE_VOLUME&quot;&gt;PUBCHEM_SHAPE_VOLUME&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-PUBCHEM_COORDINATE_TYPE&quot;&gt;PUBCHEM_COORDINATE_TYPE&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-SMILES&quot;&gt;SMILES&lt;/button&gt;\n",
              "              \n",
              "              \n",
              "              \n",
              "              &lt;button class=&quot;dropdown-item sort-btn&quot; type=&quot;button&quot; data-name=&quot;checkbox&quot;&gt;Selected&lt;/button&gt;\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",
              "    // list.js\n",
              "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
              "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_SHAPE_MULTIPOLES&#x27;, &#x27;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_RMSD&#x27;, &#x27;data-PUBCHEM_COORDINATE_TYPE&#x27;, &#x27;data-PUBCHEM_PHARMACOPHORE_FEATURES&#x27;, &#x27;data-PUBCHEM_SHAPE_SELFOVERLAP&#x27;, &#x27;data-_Name&#x27;, &#x27;data-PUBCHEM_BOND_DEF_STEREO_COUNT&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&#x27;, &#x27;data-PUBCHEM_SHAPE_FINGERPRINT&#x27;, &#x27;data-PUBCHEM_SHAPE_VOLUME&#x27;, &#x27;data-_MolFileChiralFlag&#x27;, &#x27;data-_MolFileComments&#x27;, &#x27;data-_MolFileInfo&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&#x27;, &#x27;data-PUBCHEM_COMPOUND_CID&#x27;, &#x27;data-PUBCHEM_CACTVS_TAUTO_COUNT&#x27;, &#x27;data-PUBCHEM_HEAVY_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_COMPONENT_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_ID&#x27;, &#x27;data-img&#x27;, &#x27;data-PUBCHEM_CONFORMER_DIVERSEORDER&#x27;, &#x27;data-PUBCHEM_FEATURE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_MMFF94_ENERGY&#x27;, &#x27;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&#x27;, &#x27;data-mols2grid-id-copy&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;mols2grid-tooltip&#x27;}],\n",
              "    item: &#x27;&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-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;a tabindex=&quot;0&quot; class=&quot;data data-img mols2grid-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-_Name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileInfo&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileComments&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-_MolFileChiralFlag&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPOUND_CID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_RMSD&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_DIVERSEORDER&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_PHARMACOPHORE_FEATURES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_HEAVY_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPONENT_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CACTVS_TAUTO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_ID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_ENERGY&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_FEATURE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_FINGERPRINT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_MULTIPOLES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_VOLUME&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COORDINATE_TYPE&quot; style=&quot;display: none;&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: 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-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: 9, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;611.52\\n22.6\\n2.52\\n0.99\\n9.51\\n0.25\\n-0.39\\n1.69\\n2.2\\n2.57\\n0.24\\n-0.03\\n-0.03\\n-0.38&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: 0.8, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;10\\n1 1 acceptor\\n1 1 donor\\n1 22 hydrophobe\\n1 30 hydrophobe\\n3 26 28 29 hydrophobe\\n4 24 25 26 27 hydrophobe\\n5 2 3 6 9 11 rings\\n6 2 3 4 5 7 10 rings\\n6 4 5 8 12 14 17 rings\\n6 8 14 16 19 20 21 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: 1265.898, &quot;data-_Name&quot;: 5280794, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: 1, &quot;data-SMILES&quot;: &quot;CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: 7.0, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10 15 18261108595966985576\\n10050765 1 18122907521168389849\\n11135926 11 18113333099285906811\\n11578080 2 16700030872610390410\\n11724838 91 18335417980832979454\\n11963148 33 18335977631751332163\\n12166972 35 17894634772663406037\\n12236239 1 18273214197102233037\\n12516196 113 18413672409087563025\\n12838862 33 18338781365374664856\\n14251764 18 18410012160748558302\\n14394314 77 18411421675180401153\\n14849402 71 18130508651289530593\\n14856354 85 15267058177642162621\\n15183329 4 15791728616340732387\\n15849732 13 18202282506685873140\\n18608769 82 18411416241191761587\\n18681886 176 18342450474447148027\\n19315958 150 18057331592275757337\\n19841028 212 18188489056671508074\\n20028762 73 18272930531745845871\\n21130935 74 18343585114048643467\\n21267235 1 18412831257439416702\\n22149856 69 18271539614896473755\\n22224240 67 18334010610302247098\\n23522609 53 18195278613924339937\\n23559900 14 18409726297001404921\\n23569917 315 18335426755489017706\\n24771293 8 18259988205622527660\\n335352 9 18410014347799489718\\n34797466 226 17060342937962244284\\n350125 39 18411135844199023025\\n397830 11 16414334823690323315\\n4073 2 18187372051667776275\\n4325135 7 18409448076754946343\\n4340502 62 18409448081482566734\\n4625314 4 18341332206064265270\\n5104073 3 18264493879692423272\\n99344 41 18411418389039711571&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: 349.8, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileInfo&quot;: &quot;  -OEChem-04102303563D&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;15\\n1 -0.68\\n12 0.14\\n14 -0.28\\n15 0.14\\n17 -0.29\\n19 0.14\\n21 0.28\\n23 -0.29\\n24 -0.29\\n25 0.14\\n51 0.15\\n63 0.15\\n64 0.15\\n65 0.4\\n8 0.14&quot;, &quot;data-PUBCHEM_COMPOUND_CID&quot;: 5280794, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: 1, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: 30, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: 1, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;0050941A00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n13\\n16\\n24\\n14\\n20\\n9\\n6\\n2\\n18\\n22\\n21\\n4\\n5\\n23\\n17\\n12\\n15\\n7\\n19\\n11\\n3\\n8\\n10&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: 51.118, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: 83.5092, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: 0, &quot;data-mols2grid-id-copy&quot;: 0, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;_Name&lt;/strong&gt;: 5280794&lt;br&gt;&lt;strong&gt;_MolFileInfo&lt;/strong&gt;:   -OEChem-04102303563D&lt;br&gt;&lt;strong&gt;_MolFileComments&lt;/strong&gt;: &lt;br&gt;&lt;strong&gt;_MolFileChiralFlag&lt;/strong&gt;: 1.0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 5280794&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 0.8&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n13\\n16\\n24\\n14\\n20\\n9\\n6\\n2\\n18\\n22\\n21\\n4\\n5\\n23\\n17\\n12\\n15\\n7\\n19\\n11\\n3\\n8\\n10&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 15\\n1 -0.68\\n12 0.14\\n14 -0.28\\n15 0.14\\n17 -0.29\\n19 0.14\\n21 0.28\\n23 -0.29\\n24 -0.29\\n25 0.14\\n51 0.15\\n63 0.15\\n64 0.15\\n65 0.4\\n8 0.14&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 7.0&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 10\\n1 1 acceptor\\n1 1 donor\\n1 22 hydrophobe\\n1 30 hydrophobe\\n3 26 28 29 hydrophobe\\n4 24 25 26 27 hydrophobe\\n5 2 3 6 9 11 rings\\n6 2 3 4 5 7 10 rings\\n6 4 5 8 12 14 17 rings\\n6 8 14 16 19 20 21 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 30&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 9&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 0050941A00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 83.5092&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 51.118&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10 15 18261108595966985576\\n10050765 1 18122907521168389849\\n11135926 11 18113333099285906811\\n11578080 2 16700030872610390410\\n11724838 91 18335417980832979454\\n11963148 33 18335977631751332163\\n12166972 35 17894634772663406037\\n12236239 1 18273214197102233037\\n12516196 113 18413672409087563025\\n12838862 33 18338781365374664856\\n14251764 18 18410012160748558302\\n14394314 77 18411421675180401153\\n14849402 71 18130508651289530593\\n14856354 85 15267058177642162621\\n15183329 4 15791728616340732387\\n15849732 13 18202282506685873140\\n18608769 82 18411416241191761587\\n18681886 176 18342450474447148027\\n19315958 150 18057331592275757337\\n19841028 212 18188489056671508074\\n20028762 73 18272930531745845871\\n21130935 74 18343585114048643467\\n21267235 1 18412831257439416702\\n22149856 69 18271539614896473755\\n22224240 67 18334010610302247098\\n23522609 53 18195278613924339937\\n23559900 14 18409726297001404921\\n23569917 315 18335426755489017706\\n24771293 8 18259988205622527660\\n335352 9 18410014347799489718\\n34797466 226 17060342937962244284\\n350125 39 18411135844199023025\\n397830 11 16414334823690323315\\n4073 2 18187372051667776275\\n4325135 7 18409448076754946343\\n4340502 62 18409448081482566734\\n4625314 4 18341332206064265270\\n5104073 3 18264493879692423272\\n99344 41 18411418389039711571&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 611.52\\n22.6\\n2.52\\n0.99\\n9.51\\n0.25\\n-0.39\\n1.69\\n2.2\\n2.57\\n0.24\\n-0.03\\n-0.03\\n-0.38&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 1265.898&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 349.8&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;168.5\\n3.39\\n1.47\\n0.59\\n0.88\\n0.03\\n0\\n-0.06\\n0\\n-0.1\\n0\\n-0.04\\n-0.01\\n0&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: 0.4, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;5\\n1 1 acceptor\\n1 2 acceptor\\n1 3 acceptor\\n3 1 2 9 anion\\n6 3 4 5 6 7 8 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: 353.171, &quot;data-_Name&quot;: 938, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C(O)c1cccnc1&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: 1.0, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;12897270 3 18337951315399249343\\n14325111 11 18410574028344003040\\n16945 1 18338797793197239044\\n18185500 45 18340205193797790170\\n19973954 147 18409732880400103877\\n21040471 1 18266458887602341280\\n23402655 69 18268696248190028941\\n23552423 10 18333453144457638054\\n2748010 2 18411138047559437556\\n29004967 10 18408606950444074272\\n5084963 1 18271529817727963320&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: 94.6, &quot;data-_MolFileChiralFlag&quot;: NaN, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileInfo&quot;: &quot;  -OEChem-04102303563D&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;14\\n1 -0.65\\n10 0.15\\n11 0.15\\n12 0.15\\n13 0.15\\n14 0.5\\n2 -0.57\\n3 -0.62\\n4 0.09\\n5 -0.15\\n6 0.16\\n7 -0.15\\n8 0.16\\n9 0.63&quot;, &quot;data-PUBCHEM_COMPOUND_CID&quot;: 938, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: 1, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: 9, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: 1, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;000003AA00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n2&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: 25.429, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: 24.4914, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: 0, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;_Name&lt;/strong&gt;: 938&lt;br&gt;&lt;strong&gt;_MolFileInfo&lt;/strong&gt;:   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0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 000003AA00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 24.4914&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 25.429&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 12897270 3 18337951315399249343\\n14325111 11 18410574028344003040\\n16945 1 18338797793197239044\\n18185500 45 18340205193797790170\\n19973954 147 18409732880400103877\\n21040471 1 18266458887602341280\\n23402655 69 18268696248190028941\\n23552423 10 18333453144457638054\\n2748010 2 18411138047559437556\\n29004967 10 18408606950444074272\\n5084963 1 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4.0&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 8\\n1 1 acceptor\\n1 2 acceptor\\n1 2 donor\\n1 3 acceptor\\n1 4 acceptor\\n1 7 donor\\n5 1 10 11 12 13 rings\\n6 5 7 15 16 17 18 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 19&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 3&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 3&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 00008A2A00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 37.9199&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 40.601&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10465860 250 18411134710955514858\\n10608611 8 18339078310575733705\\n12236239 1 17240484688861673911\\n12403259 226 18410289250695638901\\n12403260 363 18411412917261536351\\n124424 183 18411140233914335238\\n13134695 92 17418086637812804544\\n13140716 1 18266470978088540043\\n15042514 8 18262806301860448827\\n15099037 51 18410293596812327807\\n15196674 1 18337954601360460549\\n15219456 202 18268993257340307523\\n15375462 6 17978512262501505358\\n16945 1 18341066154362613211\\n17802600 8 18409164407303317453\\n17804303 29 18408608079835967183\\n18186145 218 18410566280592214229\\n200 152 17275101721862267999\\n20233049 118 18261955150541370164\\n21267235 1 18409457980944522347\\n21501502 16 18268996560265110095\\n21524375 3 18187365385767723523\\n221490 88 18265058109751716050\\n23175994 123 17632300064182496696\\n23366157 5 17969780976890121348\\n23402539 116 18270112414153861252\\n23557571 272 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193.1&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: 2, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;645.52\\n13.08\\n4.81\\n2.4\\n8.16\\n4.9\\n0.14\\n0.99\\n5.63\\n0.52\\n1.16\\n-2.66\\n-0.26\\n3.11&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: 1, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: 1.2, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;12\\n1 10 acceptor\\n1 11 acceptor\\n1 13 donor\\n1 14 acceptor\\n1 15 donor\\n1 2 acceptor\\n1 5 acceptor\\n1 6 acceptor\\n1 8 acceptor\\n4 12 16 17 18 rings\\n5 8 27 30 31 32 rings\\n6 1 12 16 19 20 21 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: 1346.676, &quot;data-_Name&quot;: 6321416, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: 1, &quot;data-SMILES&quot;: &quot;CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: 13.6, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10290309 65 18336557044461994346\\n11135926 11 18343029904306095682\\n11513181 2 17488762094047558174\\n12596602 18 15339112485407376610\\n13383661 66 18127117805185779527\\n13402501 40 18340781402632265938\\n20764821 26 18266743484830931050\\n20775438 99 17911197829015425183\\n20775530 9 18199198286829770314\\n21344244 181 18338503210882629335\\n23559900 14 18339357586329300928\\n354706 35 18337941351102068510\\n46194498 28 17969235596930216856\\n508706 21 18262521368701198639\\n59444896 2 15971589683055484337&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: 367.5, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileInfo&quot;: &quot;  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&quot;1\\n3\\n91\\n69\\n56\\n22\\n85\\n95\\n67\\n96\\n24\\n88\\n29\\n57\\n73\\n93\\n80\\n83\\n50\\n39\\n79\\n97\\n53\\n92\\n86\\n21\\n37\\n42\\n87\\n47\\n78\\n13\\n59\\n49\\n31\\n81\\n75\\n16\\n33\\n26\\n34\\n38\\n77\\n55\\n74\\n10\\n35\\n94\\n8\\n6\\n30\\n51\\n90\\n70\\n12\\n17\\n41\\n40\\n64\\n71\\n48\\n36\\n60\\n20\\n15\\n82\\n11\\n84\\n19\\n72\\n52\\n23\\n32\\n54\\n68\\n44\\n25\\n2\\n27\\n4\\n61\\n89\\n65\\n9\\n43\\n46\\n14\\n5\\n62\\n58\\n76\\n45\\n28\\n66\\n18\\n7\\n63&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: 61.167, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: 68.2449, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: 0, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;_Name&lt;/strong&gt;: 6321416&lt;br&gt;&lt;strong&gt;_MolFileInfo&lt;/strong&gt;:   -OEChem-04102303563D&lt;br&gt;&lt;strong&gt;_MolFileComments&lt;/strong&gt;: &lt;br&gt;&lt;strong&gt;_MolFileChiralFlag&lt;/strong&gt;: 1.0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 6321416&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 1.2&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n3\\n91\\n69\\n56\\n22\\n85\\n95\\n67\\n96\\n24\\n88\\n29\\n57\\n73\\n93\\n80\\n83\\n50\\n39\\n79\\n97\\n53\\n92\\n86\\n21\\n37\\n42\\n87\\n47\\n78\\n13\\n59\\n49\\n31\\n81\\n75\\n16\\n33\\n26\\n34\\n38\\n77\\n55\\n74\\n10\\n35\\n94\\n8\\n6\\n30\\n51\\n90\\n70\\n12\\n17\\n41\\n40\\n64\\n71\\n48\\n36\\n60\\n20\\n15\\n82\\n11\\n84\\n19\\n72\\n52\\n23\\n32\\n54\\n68\\n44\\n25\\n2\\n27\\n4\\n61\\n89\\n65\\n9\\n43\\n46\\n14\\n5\\n62\\n58\\n76\\n45\\n28\\n66\\n18\\n7\\n63&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 40\\n1 -0.45\\n10 -0.57\\n11 -0.57\\n12 -0.39\\n13 -0.65\\n14 -0.51\\n15 -0.8\\n16 0.44\\n17 0.28\\n18 0.58\\n19 0.12\\n2 -0.57\\n20 -0.28\\n21 0.37\\n22 0.42\\n23 0.71\\n24 0.63\\n25 0.53\\n26 0.56\\n27 0.05\\n28 0.78\\n3 -0.43\\n30 -0.15\\n31 -0.15\\n32 -0.01\\n33 0.66\\n34 0.06\\n35 0.28\\n4 -0.43\\n40 0.37\\n47 0.15\\n48 0.15\\n49 0.37\\n5 -0.57\\n50 0.37\\n51 0.15\\n6 -0.57\\n7 -0.43\\n8 -0.28\\n9 -0.22&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 13.6&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 12\\n1 10 acceptor\\n1 11 acceptor\\n1 13 donor\\n1 14 acceptor\\n1 15 donor\\n1 2 acceptor\\n1 5 acceptor\\n1 6 acceptor\\n1 8 acceptor\\n4 12 16 17 18 rings\\n5 8 27 30 31 32 rings\\n6 1 12 16 19 20 21 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 35&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 2&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 4&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 60750800000001.0&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 68.2449&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 61.167&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10290309 65 18336557044461994346\\n11135926 11 18343029904306095682\\n11513181 2 17488762094047558174\\n12596602 18 15339112485407376610\\n13383661 66 18127117805185779527\\n13402501 40 18340781402632265938\\n20764821 26 18266743484830931050\\n20775438 99 17911197829015425183\\n20775530 9 18199198286829770314\\n21344244 181 18338503210882629335\\n23559900 14 18339357586329300928\\n354706 35 18337941351102068510\\n46194498 28 17969235596930216856\\n508706 21 18262521368701198639\\n59444896 2 15971589683055484337&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 645.52\\n13.08\\n4.81\\n2.4\\n8.16\\n4.9\\n0.14\\n0.99\\n5.63\\n0.52\\n1.16\\n-2.66\\n-0.26\\n3.11&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 1346.676&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 367.5&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: 6, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;533.06\\n13.19\\n2.09\\n1.77\\n4.57\\n0.93\\n-0.15\\n-5.3\\n-4.06\\n1.5\\n-0.09\\n-1.57\\n-0.79\\n0.66&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: 0, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: 0.8, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;9\\n1 2 acceptor\\n1 21 hydrophobe\\n1 26 hydrophobe\\n1 3 anion\\n1 4 acceptor\\n5 5 6 9 11 13 rings\\n6 14 18 19 22 23 24 rings\\n6 5 6 7 8 10 12 rings\\n6 7 8 14 15 17 18 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: 1140.642, &quot;data-_Name&quot;: 6540478, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: 1, &quot;data-SMILES&quot;: &quot;C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: 4.8, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10076449 9 17531827834461747131\\n10366900 7 17821730524416999528\\n10498660 4 16515398565208047964\\n10670039 82 17531246102816787572\\n11796584 16 16486977353413071718\\n12011746 2 18040154015311881664\\n12166972 35 17988926686321570368\\n12236239 1 17917433159360791169\\n12403259 415 17531236284231482661\\n12553582 1 18337658776671160602\\n12633257 1 12823003253638852596\\n13224815 77 17603865619910051936\\n13533116 47 18060137686776823728\\n14294032 229 16915124845160817945\\n14739800 52 12901539174661978948\\n14955137 171 18271529818487553577\\n15575132 122 13840251581967633207\\n15840311 113 18410575133053159157\\n17349148 13 17704075105048666792\\n1813 80 18130240276453169396\\n18222031 100 18343299250194968434\\n18608769 82 17822860908243513787\\n19784866 240 17989772193519838452\\n200 152 18272087214742514169\\n20645477 70 18335699481590043328\\n21033648 29 16733244820914586477\\n21267235 1 18409735057805857857\\n21279426 13 18260820484859893453\\n21792961 116 17603596192965531226\\n221357 26 18407758127641744748\\n2215653 11 18260263062170107589\\n22393880 68 18261946354548886652\\n23522609 53 18126317261229856456\\n23557571 272 14548753810256569777\\n23559900 14 17676772062457166648\\n23569914 152 17402304011531377079\\n23569943 247 18198627622962773898\\n3472631 163 13118292481619430810\\n34797466 226 15068627062807468998\\n350125 39 18334012761944231709\\n46194498 28 18040999570504468852\\n463206 1 17988353875339651662\\n465052 167 18272656770202493574\\n5104073 3 18336254670189811289\\n59755656 215 17821730550176611123\\n9709674 26 18260545679534623352&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: 291.6, &quot;data-_MolFileChiralFlag&quot;: 1.0, &quot;data-_MolFileComments&quot;: &quot;&quot;, &quot;data-_MolFileInfo&quot;: &quot;  -OEChem-04102303563D&quot;, &quot;mols2grid-id&quot;: 6, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;18\\n1 -0.43\\n14 0.14\\n17 0.14\\n18 -0.28\\n2 -0.57\\n20 -0.2\\n22 0.06\\n23 -0.14\\n24 0.37\\n25 0.66\\n26 -0.18\\n27 0.06\\n3 -0.34\\n4 -0.51\\n53 0.15\\n54 0.18\\n58 0.4\\n9 0.48&quot;, &quot;data-PUBCHEM_COMPOUND_CID&quot;: 6540478, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: 2, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: 27, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: 1, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;0063CCBE00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n2&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: 45.782, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: 91.1448, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: 0, &quot;data-mols2grid-id-copy&quot;: 6, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;_Name&lt;/strong&gt;: 6540478&lt;br&gt;&lt;strong&gt;_MolFileInfo&lt;/strong&gt;:   -OEChem-04102303563D&lt;br&gt;&lt;strong&gt;_MolFileComments&lt;/strong&gt;: &lt;br&gt;&lt;strong&gt;_MolFileChiralFlag&lt;/strong&gt;: 1.0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 6540478&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 0.8&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n2&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 18\\n1 -0.43\\n14 0.14\\n17 0.14\\n18 -0.28\\n2 -0.57\\n20 -0.2\\n22 0.06\\n23 -0.14\\n24 0.37\\n25 0.66\\n26 -0.18\\n27 0.06\\n3 -0.34\\n4 -0.51\\n53 0.15\\n54 0.18\\n58 0.4\\n9 0.48&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 4.8&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 9\\n1 2 acceptor\\n1 21 hydrophobe\\n1 26 hydrophobe\\n1 3 anion\\n1 4 acceptor\\n5 5 6 9 11 13 rings\\n6 14 18 19 22 23 24 rings\\n6 5 6 7 8 10 12 rings\\n6 7 8 14 15 17 18 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 27&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 6&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 2&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 0063CCBE00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 91.1448&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 45.782&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10076449 9 17531827834461747131\\n10366900 7 17821730524416999528\\n10498660 4 16515398565208047964\\n10670039 82 17531246102816787572\\n11796584 16 16486977353413071718\\n12011746 2 18040154015311881664\\n12166972 35 17988926686321570368\\n12236239 1 17917433159360791169\\n12403259 415 17531236284231482661\\n12553582 1 18337658776671160602\\n12633257 1 12823003253638852596\\n13224815 77 17603865619910051936\\n13533116 47 18060137686776823728\\n14294032 229 16915124845160817945\\n14739800 52 12901539174661978948\\n14955137 171 18271529818487553577\\n15575132 122 13840251581967633207\\n15840311 113 18410575133053159157\\n17349148 13 17704075105048666792\\n1813 80 18130240276453169396\\n18222031 100 18343299250194968434\\n18608769 82 17822860908243513787\\n19784866 240 17989772193519838452\\n200 152 18272087214742514169\\n20645477 70 18335699481590043328\\n21033648 29 16733244820914586477\\n21267235 1 18409735057805857857\\n21279426 13 18260820484859893453\\n21792961 116 17603596192965531226\\n221357 26 18407758127641744748\\n2215653 11 18260263062170107589\\n22393880 68 18261946354548886652\\n23522609 53 18126317261229856456\\n23557571 272 14548753810256569777\\n23559900 14 17676772062457166648\\n23569914 152 17402304011531377079\\n23569943 247 18198627622962773898\\n3472631 163 13118292481619430810\\n34797466 226 15068627062807468998\\n350125 39 18334012761944231709\\n46194498 28 18040999570504468852\\n463206 1 17988353875339651662\\n465052 167 18272656770202493574\\n5104073 3 18336254670189811289\\n59755656 215 17821730550176611123\\n9709674 26 18260545679534623352&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 533.06\\n13.19\\n2.09\\n1.77\\n4.57\\n0.93\\n-0.15\\n-5.3\\n-4.06\\n1.5\\n-0.09\\n-1.57\\n-0.79\\n0.66&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 1140.642&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 291.6&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC&quot;}]);\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;&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",
              "function add_selection(grid_id, _id, smiles) {\n",
              "    SELECTION.multi_set(_id, smiles);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "function del_selection(grid_id, _id) {\n",
              "    SELECTION.multi_del(_id);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "if (window.parent.IPython !== undefined) {\n",
              "    // Jupyter notebook\n",
              "    var kernel_env = &quot;jupyter&quot;;\n",
              "} else if (window.parent.google !== undefined) {\n",
              "    // Google colab\n",
              "    var kernel_env = &quot;colab&quot;;\n",
              "} else {\n",
              "    var kernel_env = null;\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",
              "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
              "    if (sort_field == &quot;checkbox&quot;) {\n",
              "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
              "    } else {\n",
              "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
              "    }\n",
              "});\n",
              "\n",
              "\n",
              "\n",
              "\n",
              "// tooltips\n",
              "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
              "listObj.on(&quot;updated&quot;, function (list) {\n",
              "    $(function () {\n",
              "        // hide previous popovers\n",
              "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
              "            $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
              "        });\n",
              "        // create new popover\n",
              "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
              "            placement: &#x27;auto&#x27;,\n",
              "            trigger: &#x27;click hover&#x27;,\n",
              "            html: true,\n",
              "            sanitize: false,\n",
              "        });\n",
              "    })\n",
              "});\n",
              "\n",
              "\n",
              "\n",
              "// selection modifyers and export options\n",
              "// check all\n",
              "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// check matching\n",
              "$(&#x27;#btn-chkbox-match&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.matchingItems.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// uncheck all\n",
              "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id);\n",
              "});\n",
              "// invert\n",
              "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
              "    var _id_add = [];\n",
              "    var _id_del = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "        } else {\n",
              "            item.show()\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "            item.hide()\n",
              "        }\n",
              "        if (chkbox.checked) {\n",
              "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "            _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "        } else {\n",
              "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        }\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id_del);\n",
              "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
              "});\n",
              "// copy to clipboard\n",
              "$(&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",
              "                       .filter(name =&gt; name !== &quot;data-img&quot;);\n",
              "    // remove &#x27;data-&#x27; and img\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",
              "    listObj.items.forEach(function (item) {\n",
              "        let data = item.values();\n",
              "        let index = data[&quot;mols2grid-id&quot;];\n",
              "        if (SELECTION.has(index)) {\n",
              "            content += index;\n",
              "            columns.forEach((key) =&gt; {\n",
              "                content += sep + data[key];\n",
              "            })\n",
              "            content += &quot;\\n&quot;;\n",
              "        }\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",
              "        listObj.items.forEach(function (item) {\n",
              "            var smiles = item.values()[smiles_col]\n",
              "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
              "            if (mol.is_valid()) {\n",
              "                var results = mol.get_substruct_matches(qmol);\n",
              "                if (results === &quot;\\{\\}&quot;) {\n",
              "                    item.found = false;\n",
              "                } else {\n",
              "                    item.found = true;\n",
              "                    \n",
              "                    results = JSON.parse(results);\n",
              "                    \n",
              "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
              "                    results.forEach(function (match) {\n",
              "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
              "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
              "                    });\n",
              "                    \n",
              "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
              "                    smarts_matches[index] = highlights;\n",
              "                    \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",
              "// Temporary fix for regex characters being escaped by list.js\n",
              "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
              "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
              "// same pattern and replacement value.\n",
              "// TODO: remove once the issue is fixed in list.js and released\n",
              "String.prototype.replace = (function(_super) {\n",
              "    return function() {\n",
              "        if (\n",
              "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
              "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
              "        ) {\n",
              "            if (this.length === 0) {\n",
              "                return &#x27;&#x27;\n",
              "            }\n",
              "            return this\n",
              "        }\n",
              "        return _super.apply(this, arguments);\n",
              "    };         \n",
              "})(String.prototype.replace);\n",
              "// Switch search type (Text or SMARTS)\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",
              "    $(this).addClass(&quot;active&quot;);\n",
              "});\n",
              "// Searchbar update event handler\n",
              "$(&#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-mols2grid-id&#x27;, &#x27;data-_Name&#x27;, &#x27;data-_MolFileInfo&#x27;, &#x27;data-_MolFileComments&#x27;, &#x27;data-_MolFileChiralFlag&#x27;, &#x27;data-PUBCHEM_COMPOUND_CID&#x27;, &#x27;data-PUBCHEM_CONFORMER_RMSD&#x27;, &#x27;data-PUBCHEM_CONFORMER_DIVERSEORDER&#x27;, &#x27;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&#x27;, &#x27;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&#x27;, &#x27;data-PUBCHEM_PHARMACOPHORE_FEATURES&#x27;, &#x27;data-PUBCHEM_HEAVY_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_COMPONENT_COUNT&#x27;, &#x27;data-PUBCHEM_CACTVS_TAUTO_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_ID&#x27;, &#x27;data-PUBCHEM_MMFF94_ENERGY&#x27;, &#x27;data-PUBCHEM_FEATURE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_SHAPE_FINGERPRINT&#x27;, &#x27;data-PUBCHEM_SHAPE_MULTIPOLES&#x27;, &#x27;data-PUBCHEM_SHAPE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_SHAPE_VOLUME&#x27;, &#x27;data-PUBCHEM_COORDINATE_TYPE&#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, index, template_mol) {\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[index];\n",
              "        if (highlights) {\n",
              "            var details = Object.assign({}, draw_opts, highlights);\n",
              "            details = JSON.stringify(details);\n",
              "            mol.generate_aligned_coords(template_mol, true);\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",
              "    var template_mol;\n",
              "    if (query === &quot;&quot;) {\n",
              "        smarts_matches = {};\n",
              "        template_mol = null;\n",
              "    } else {\n",
              "        template_mol = RDKit.get_qmol(query);\n",
              "        template_mol.set_new_coords(true);\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 index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
              "        var svg = draw_mol(smiles, index, template_mol);\n",
              "        $t.children(&quot;.data-img&quot;).html(svg);\n",
              "    });\n",
              "    if (template_mol) {\n",
              "        template_mol.delete();\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",
              "        fit_height(window.frameElement);\n",
              "    }\n",
              "});\n",
              "    &lt;/script&gt;\n",
              "  &lt;/body&gt;\n",
              "&lt;/html&gt;\">\n",
              "</iframe>"
            ]
          },
          "metadata": {},
          "execution_count": 16
        }
      ],
      "source": [
        "mols2grid.display(molecules)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "6bdX4CCzN5E5"
      },
      "source": [
        "To get the selected molecules in cells, select a few of the checkboxes in the grid and run the code below. "
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "3U0EUUzEN5E6",
        "outputId": "d8a9d0ff-7f72-4ef8-a12a-aaa3ce241a3d",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "{1: 'O=C(O)c1cccnc1',\n",
              " 6: 'C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC',\n",
              " 4: 'Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O',\n",
              " 5: 'CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1'}"
            ]
          },
          "metadata": {},
          "execution_count": 17
        }
      ],
      "source": [
        "mols2grid.get_selection()"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "dHe-y6iPN5E6"
      },
      "source": [
        "### Using the RDKit With Pandas Dataframes\n",
        "To read an SD file into a [Pandas](https://pandas.pydata.org/) dataframe.  The Pandas dataframe holds data in a grid data structure that can be seen as similar to a spreadsheet. "
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "DNsrvSrhN5E6"
      },
      "outputs": [],
      "source": [
        "df = PandasTools.LoadSDF(\"/content/PubChem_compound_text_anti cancer drugs_records.sdf\")"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "_VaD_Q6SN5E6"
      },
      "source": [
        "**mols2grid** can be used to display the dataframe.  Note that we need to specify the column that contains the RDKit molecule. When the RDKit reads an SD file, the molecule is placed in the **ROMol** column. "
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Ad7T330iN5E7",
        "outputId": "052e01d4-3390-4023-e1a4-ef48ca5c2910",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 437,
          "referenced_widgets": [
            "55b4ed54fa2c4522898f3a22bcb15c11",
            "69fee3983ecf4dc3ae8208f82e736e82"
          ]
        }
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.9/dist-packages/mols2grid/select.py:25: UserWarning: Overwriting non-empty 'default' grid selection: {1: 'O=C(O)c1cccnc1', 6: 'C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC', 4: 'Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O', 5: 'CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1'}\n",
            "  warnings.warn(\n"
          ]
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "MolGridWidget()"
            ],
            "application/vnd.jupyter.widget-view+json": {
              "version_major": 2,
              "version_minor": 0,
              "model_id": "55b4ed54fa2c4522898f3a22bcb15c11"
            }
          },
          "metadata": {
            "application/vnd.jupyter.widget-view+json": {
              "colab": {
                "custom_widget_manager": {
                  "url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
                }
              }
            }
          }
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<IPython.core.display.HTML object>"
            ],
            "text/html": [
              "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
              "\n",
              "height=\"200\"\n",
              "\n",
              "\n",
              "allow=\"clipboard-write\"\n",
              "\n",
              "\n",
              "sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\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: 0px;\n",
              "    float: left;\n",
              "}\n",
              "#mols2grid .cell:hover {\n",
              "    background-color: #e7e7e7 !important;\n",
              "}\n",
              "#mols2grid .cell .data-img {\n",
              "    padding: 0;\n",
              "    margin: 0;\n",
              "}\n",
              "#mols2grid .cell img, #mols2grid .cell svg {\n",
              "    max-width: 100%;\n",
              "    height: auto;\n",
              "    padding: 0;\n",
              "}\n",
              "#mols2grid .data {\n",
              "    overflow: hidden;\n",
              "    white-space: nowrap;\n",
              "    text-overflow: ellipsis;\n",
              "    display: block;\n",
              "}\n",
              "#mols2grid .arrow-asc:after {\n",
              "    content: &#x27;↑&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "#mols2grid .arrow-desc:after {\n",
              "    content: &#x27;↓&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "    /* custom CSS */\n",
              "    \n",
              "    &lt;/style&gt;\n",
              "    &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
              "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
              "&lt;script&gt;\n",
              "    function fit_height(obj) {\n",
              "        obj.style.height = 0;\n",
              "        var height = obj.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
              "        obj.style.height = height;\n",
              "    }\n",
              "&lt;/script&gt;\n",
              "&lt;link rel=&quot;stylesheet&quot; 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://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@2022.3.1/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-default&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;input type=&quot;checkbox&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;a tabindex=&quot;0&quot; class=&quot;data data-img mols2grid-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-PUBCHEM_COMPOUND_CID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_RMSD&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_DIVERSEORDER&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_PHARMACOPHORE_FEATURES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_HEAVY_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPONENT_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CACTVS_TAUTO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_ID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_ENERGY&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_FEATURE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_FINGERPRINT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_MULTIPOLES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_VOLUME&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COORDINATE_TYPE&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ID&quot; style=&quot;display: none;&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",
              "          \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-match&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check matching&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 arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;data-mols2grid-id&quot;&gt;mols2grid-id&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-PUBCHEM_COMPOUND_CID&quot;&gt;PUBCHEM_COMPOUND_CID&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-PUBCHEM_CONFORMER_RMSD&quot;&gt;PUBCHEM_CONFORMER_RMSD&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-PUBCHEM_CONFORMER_DIVERSEORDER&quot;&gt;PUBCHEM_CONFORMER_DIVERSEORDER&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-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&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-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&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-PUBCHEM_PHARMACOPHORE_FEATURES&quot;&gt;PUBCHEM_PHARMACOPHORE_FEATURES&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-PUBCHEM_HEAVY_ATOM_COUNT&quot;&gt;PUBCHEM_HEAVY_ATOM_COUNT&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-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&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-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&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-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&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-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&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-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&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-PUBCHEM_COMPONENT_COUNT&quot;&gt;PUBCHEM_COMPONENT_COUNT&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-PUBCHEM_CACTVS_TAUTO_COUNT&quot;&gt;PUBCHEM_CACTVS_TAUTO_COUNT&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-PUBCHEM_CONFORMER_ID&quot;&gt;PUBCHEM_CONFORMER_ID&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-PUBCHEM_MMFF94_ENERGY&quot;&gt;PUBCHEM_MMFF94_ENERGY&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-PUBCHEM_FEATURE_SELFOVERLAP&quot;&gt;PUBCHEM_FEATURE_SELFOVERLAP&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-PUBCHEM_SHAPE_FINGERPRINT&quot;&gt;PUBCHEM_SHAPE_FINGERPRINT&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-PUBCHEM_SHAPE_MULTIPOLES&quot;&gt;PUBCHEM_SHAPE_MULTIPOLES&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-PUBCHEM_SHAPE_SELFOVERLAP&quot;&gt;PUBCHEM_SHAPE_SELFOVERLAP&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-PUBCHEM_SHAPE_VOLUME&quot;&gt;PUBCHEM_SHAPE_VOLUME&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-PUBCHEM_COORDINATE_TYPE&quot;&gt;PUBCHEM_COORDINATE_TYPE&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-ID&quot;&gt;ID&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-SMILES&quot;&gt;SMILES&lt;/button&gt;\n",
              "              \n",
              "              \n",
              "              \n",
              "              &lt;button class=&quot;dropdown-item sort-btn&quot; type=&quot;button&quot; data-name=&quot;checkbox&quot;&gt;Selected&lt;/button&gt;\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",
              "    // list.js\n",
              "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
              "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_SHAPE_MULTIPOLES&#x27;, &#x27;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_RMSD&#x27;, &#x27;data-PUBCHEM_COORDINATE_TYPE&#x27;, &#x27;data-ID&#x27;, &#x27;data-PUBCHEM_PHARMACOPHORE_FEATURES&#x27;, &#x27;data-PUBCHEM_SHAPE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_BOND_DEF_STEREO_COUNT&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&#x27;, &#x27;data-PUBCHEM_SHAPE_FINGERPRINT&#x27;, &#x27;data-PUBCHEM_SHAPE_VOLUME&#x27;, &#x27;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-PUBCHEM_COMPOUND_CID&#x27;, &#x27;data-PUBCHEM_CACTVS_TAUTO_COUNT&#x27;, &#x27;data-PUBCHEM_HEAVY_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_COMPONENT_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_ID&#x27;, &#x27;data-img&#x27;, &#x27;data-PUBCHEM_CONFORMER_DIVERSEORDER&#x27;, &#x27;data-PUBCHEM_FEATURE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_MMFF94_ENERGY&#x27;, &#x27;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&#x27;, &#x27;data-mols2grid-id-copy&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;mols2grid-tooltip&#x27;}],\n",
              "    item: &#x27;&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-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;a tabindex=&quot;0&quot; class=&quot;data data-img mols2grid-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-PUBCHEM_COMPOUND_CID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_RMSD&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_DIVERSEORDER&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_PHARMACOPHORE_FEATURES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_HEAVY_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COMPONENT_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CACTVS_TAUTO_COUNT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_CONFORMER_ID&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_MMFF94_ENERGY&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_FEATURE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_FINGERPRINT&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_MULTIPOLES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_SELFOVERLAP&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_SHAPE_VOLUME&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-PUBCHEM_COORDINATE_TYPE&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ID&quot; style=&quot;display: none;&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: 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-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: &quot;9&quot;, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;611.52\\n22.6\\n2.52\\n0.99\\n9.51\\n0.25\\n-0.39\\n1.69\\n2.2\\n2.57\\n0.24\\n-0.03\\n-0.03\\n-0.38&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: &quot;0.8&quot;, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-ID&quot;: &quot;5280794&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;10\\n1 1 acceptor\\n1 1 donor\\n1 22 hydrophobe\\n1 30 hydrophobe\\n3 26 28 29 hydrophobe\\n4 24 25 26 27 hydrophobe\\n5 2 3 6 9 11 rings\\n6 2 3 4 5 7 10 rings\\n6 4 5 8 12 14 17 rings\\n6 8 14 16 19 20 21 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: &quot;1265.898&quot;, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: &quot;1&quot;, &quot;data-SMILES&quot;: &quot;CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: &quot;7&quot;, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10 15 18261108595966985576\\n10050765 1 18122907521168389849\\n11135926 11 18113333099285906811\\n11578080 2 16700030872610390410\\n11724838 91 18335417980832979454\\n11963148 33 18335977631751332163\\n12166972 35 17894634772663406037\\n12236239 1 18273214197102233037\\n12516196 113 18413672409087563025\\n12838862 33 18338781365374664856\\n14251764 18 18410012160748558302\\n14394314 77 18411421675180401153\\n14849402 71 18130508651289530593\\n14856354 85 15267058177642162621\\n15183329 4 15791728616340732387\\n15849732 13 18202282506685873140\\n18608769 82 18411416241191761587\\n18681886 176 18342450474447148027\\n19315958 150 18057331592275757337\\n19841028 212 18188489056671508074\\n20028762 73 18272930531745845871\\n21130935 74 18343585114048643467\\n21267235 1 18412831257439416702\\n22149856 69 18271539614896473755\\n22224240 67 18334010610302247098\\n23522609 53 18195278613924339937\\n23559900 14 18409726297001404921\\n23569917 315 18335426755489017706\\n24771293 8 18259988205622527660\\n335352 9 18410014347799489718\\n34797466 226 17060342937962244284\\n350125 39 18411135844199023025\\n397830 11 16414334823690323315\\n4073 2 18187372051667776275\\n4325135 7 18409448076754946343\\n4340502 62 18409448081482566734\\n4625314 4 18341332206064265270\\n5104073 3 18264493879692423272\\n99344 41 18411418389039711571&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;349.8&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;15\\n1 -0.68\\n12 0.14\\n14 -0.28\\n15 0.14\\n17 -0.29\\n19 0.14\\n21 0.28\\n23 -0.29\\n24 -0.29\\n25 0.14\\n51 0.15\\n63 0.15\\n64 0.15\\n65 0.4\\n8 0.14&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;5280794&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;1&quot;, 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1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 0050941A00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 83.5092&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 51.118&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10 15 18261108595966985576\\n10050765 1 18122907521168389849\\n11135926 11 18113333099285906811\\n11578080 2 16700030872610390410\\n11724838 91 18335417980832979454\\n11963148 33 18335977631751332163\\n12166972 35 17894634772663406037\\n12236239 1 18273214197102233037\\n12516196 113 18413672409087563025\\n12838862 33 18338781365374664856\\n14251764 18 18410012160748558302\\n14394314 77 18411421675180401153\\n14849402 71 18130508651289530593\\n14856354 85 15267058177642162621\\n15183329 4 15791728616340732387\\n15849732 13 18202282506685873140\\n18608769 82 18411416241191761587\\n18681886 176 18342450474447148027\\n19315958 150 18057331592275757337\\n19841028 212 18188489056671508074\\n20028762 73 18272930531745845871\\n21130935 74 18343585114048643467\\n21267235 1 18412831257439416702\\n22149856 69 18271539614896473755\\n22224240 67 18334010610302247098\\n23522609 53 18195278613924339937\\n23559900 14 18409726297001404921\\n23569917 315 18335426755489017706\\n24771293 8 18259988205622527660\\n335352 9 18410014347799489718\\n34797466 226 17060342937962244284\\n350125 39 18411135844199023025\\n397830 11 16414334823690323315\\n4073 2 18187372051667776275\\n4325135 7 18409448076754946343\\n4340502 62 18409448081482566734\\n4625314 4 18341332206064265270\\n5104073 3 18264493879692423272\\n99344 41 18411418389039711571&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 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&quot;938&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;5\\n1 1 acceptor\\n1 2 acceptor\\n1 3 acceptor\\n3 1 2 9 anion\\n6 3 4 5 6 7 8 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: &quot;353.171&quot;, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-SMILES&quot;: &quot;O=C(O)c1cccnc1&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;12897270 3 18337951315399249343\\n14325111 11 18410574028344003040\\n16945 1 18338797793197239044\\n18185500 45 18340205193797790170\\n19973954 147 18409732880400103877\\n21040471 1 18266458887602341280\\n23402655 69 18268696248190028941\\n23552423 10 18333453144457638054\\n2748010 2 18411138047559437556\\n29004967 10 18408606950444074272\\n5084963 1 18271529817727963320&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;94.6&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;14\\n1 -0.65\\n10 0.15\\n11 0.15\\n12 0.15\\n13 0.15\\n14 0.5\\n2 -0.57\\n3 -0.62\\n4 0.09\\n5 -0.15\\n6 0.16\\n7 -0.15\\n8 0.16\\n9 0.63&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;938&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: &quot;9&quot;, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;000003AA00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n2&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: &quot;25.429&quot;, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: &quot;24.4914&quot;, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: &quot;0&quot;, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 938&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 0.4&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n2&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 14\\n1 -0.65\\n10 0.15\\n11 0.15\\n12 0.15\\n13 0.15\\n14 0.5\\n2 -0.57\\n3 -0.62\\n4 0.09\\n5 -0.15\\n6 0.16\\n7 -0.15\\n8 0.16\\n9 0.63&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 5\\n1 1 acceptor\\n1 2 acceptor\\n1 3 acceptor\\n3 1 2 9 anion\\n6 3 4 5 6 7 8 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 9&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 000003AA00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 24.4914&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 25.429&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 12897270 3 18337951315399249343\\n14325111 11 18410574028344003040\\n16945 1 18338797793197239044\\n18185500 45 18340205193797790170\\n19973954 147 18409732880400103877\\n21040471 1 18266458887602341280\\n23402655 69 18268696248190028941\\n23552423 10 18333453144457638054\\n2748010 2 18411138047559437556\\n29004967 10 18408606950444074272\\n5084963 1 18271529817727963320&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 168.5\\n3.39\\n1.47\\n0.59\\n0.88\\n0.03\\n0\\n-0.06\\n0\\n-0.1\\n0\\n-0.04\\n-0.01\\n0&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 353.171&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 94.6&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;ID&lt;/strong&gt;: 938&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: O=C(O)c1cccnc1&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;209.66\\n5.89\\n1.4\\n0.59\\n2.62\\n0.02\\n0\\n-0.3\\n0\\n-0.18\\n0\\n0\\n0.01\\n0&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: &quot;0.4&quot;, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-ID&quot;: &quot;1983&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;4\\n1 1 donor\\n1 2 acceptor\\n1 3 donor\\n6 4 5 6 7 8 9 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: &quot;432.756&quot;, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-SMILES&quot;: &quot;CC(=O)Nc1ccc(O)cc1&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: &quot;2&quot;, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10219947 1 18113338621837817764\\n11062470 55 18411419518204251026\\n12032990 46 18411707547554542334\\n12932764 1 17203596078260793835\\n13380535 76 18408886260652285810\\n14144814 61 18411136913877994947\\n14325111 11 18410856538196653569\\n15775835 57 18272936041829235069\\n16945 1 18410575114838704230\\n17844478 74 18113625564592914661\\n20201158 50 18335140894964588331\\n20645477 70 18339636729639669727\\n20871998 22 17982735177796030006\\n21040471 1 18338799051918016902\\n23235685 24 18409442613778059272\\n23402539 116 18337099151254697655\\n23402655 69 18341040836126580581\\n2748010 2 18194397788770795348\\n3248919 1 16877955914211802171\\n528886 8 18411414033747415386\\n53812653 166 18343296011552328384&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;120.2&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;17\\n1 -0.53\\n10 0.57\\n11 0.06\\n12 0.15\\n13 0.15\\n14 0.37\\n15 0.15\\n16 0.15\\n2 -0.57\\n20 0.45\\n3 -0.55\\n4 0.12\\n5 -0.15\\n6 -0.15\\n7 -0.15\\n8 -0.15\\n9 0.08&quot;, &quot;mols2grid-id&quot;: 2, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;1983&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;4&quot;, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: &quot;11&quot;, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;000007BF00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n2&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: &quot;20.297&quot;, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: &quot;29.3225&quot;, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: &quot;0&quot;, &quot;data-mols2grid-id-copy&quot;: 2, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 1983&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 0.4&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n2&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 17\\n1 -0.53\\n10 0.57\\n11 0.06\\n12 0.15\\n13 0.15\\n14 0.37\\n15 0.15\\n16 0.15\\n2 -0.57\\n20 0.45\\n3 -0.55\\n4 0.12\\n5 -0.15\\n6 -0.15\\n7 -0.15\\n8 -0.15\\n9 0.08&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 2&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 4\\n1 1 donor\\n1 2 acceptor\\n1 3 donor\\n6 4 5 6 7 8 9 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 11&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 4&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 000007BF00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 29.3225&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 20.297&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10219947 1 18113338621837817764\\n11062470 55 18411419518204251026\\n12032990 46 18411707547554542334\\n12932764 1 17203596078260793835\\n13380535 76 18408886260652285810\\n14144814 61 18411136913877994947\\n14325111 11 18410856538196653569\\n15775835 57 18272936041829235069\\n16945 1 18410575114838704230\\n17844478 74 18113625564592914661\\n20201158 50 18335140894964588331\\n20645477 70 18339636729639669727\\n20871998 22 17982735177796030006\\n21040471 1 18338799051918016902\\n23235685 24 18409442613778059272\\n23402539 116 18337099151254697655\\n23402655 69 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0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 3&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 00000EB700000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 26.1081&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 26.877&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 12897270 3 18412262869529787020\\n12932764 1 17561073722257152675\\n14325111 11 18411138000262173024\\n14390081 3 18341611533689313584\\n15775835 57 18410017597913651217\\n16945 1 18340198691375527153\\n20871998 184 18059297681352273607\\n21040471 1 18198901414220697465\\n23552423 10 18263923250311258083\\n29004967 10 16081090359365120783\\n369184 2 15936404554819330705\\n5084963 1 18127684929276901275&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 184.98\\n4.33\\n1.44\\n0.62\\n2.29\\n0.07\\n-0.01\\n-0.6\\n0.34\\n-0.28\\n-0.06\\n0\\n0.02\\n-0.3&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 383.804&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 104.3&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;ID&lt;/strong&gt;: 3767&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: NNC(=O)c1ccncc1&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: &quot;3&quot;, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;342.63\\n8.65\\n2.61\\n0.77\\n3.71\\n1.22\\n-0.02\\n-1.24\\n-1.16\\n-0.47\\n0.32\\n0.15\\n0.07\\n0.56&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: &quot;0.6&quot;, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, 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18408885178246265010\\n81228 2 17842018597509862296\\n8809292 202 18409452522067482515\\n93112 12 18409450327270421007\\n9709674 26 18194399115915936459\\n9981440 41 17103983868317755572&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;193.1&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;21\\n1 -0.56\\n10 0.25\\n11 0.58\\n13 0.28\\n14 0.28\\n15 -0.04\\n16 0.69\\n17 -0.12\\n18 0.62\\n19 0.14\\n2 -0.68\\n27 0.15\\n28 0.37\\n29 0.4\\n3 -0.57\\n4 -0.57\\n5 -0.47\\n6 -0.56\\n7 -0.49\\n8 0.69\\n9 -0.37&quot;, &quot;mols2grid-id&quot;: 4, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;35370&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;3&quot;, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: &quot;19&quot;, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;00008A2A00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: 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1\\n38\\n46\\n42\\n53\\n24\\n26\\n36\\n43\\n4\\n41\\n52\\n10\\n37\\n48\\n47\\n6\\n50\\n49\\n35\\n30\\n40\\n23\\n45\\n33\\n51\\n34\\n25\\n20\\n9\\n19\\n54\\n32\\n16\\n21\\n7\\n39\\n15\\n44\\n12\\n31\\n2\\n28\\n8\\n11\\n3\\n5\\n13\\n27\\n17\\n29\\n22\\n14\\n18&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 21\\n1 -0.56\\n10 0.25\\n11 0.58\\n13 0.28\\n14 0.28\\n15 -0.04\\n16 0.69\\n17 -0.12\\n18 0.62\\n19 0.14\\n2 -0.68\\n27 0.15\\n28 0.37\\n29 0.4\\n3 -0.57\\n4 -0.57\\n5 -0.47\\n6 -0.56\\n7 -0.49\\n8 0.69\\n9 -0.37&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 4&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 8\\n1 1 acceptor\\n1 2 acceptor\\n1 2 donor\\n1 3 acceptor\\n1 4 acceptor\\n1 7 donor\\n5 1 10 11 12 13 rings\\n6 5 7 15 16 17 18 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 19&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 3&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 3&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 00008A2A00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 37.9199&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 40.601&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10465860 250 18411134710955514858\\n10608611 8 18339078310575733705\\n12236239 1 17240484688861673911\\n12403259 226 18410289250695638901\\n12403260 363 18411412917261536351\\n124424 183 18411140233914335238\\n13134695 92 17418086637812804544\\n13140716 1 18266470978088540043\\n15042514 8 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18334575771599862351\\n69090 78 18342453759955087639\\n7364860 26 18269273633196098808\\n74978 22 18408885178246265010\\n81228 2 17842018597509862296\\n8809292 202 18409452522067482515\\n93112 12 18409450327270421007\\n9709674 26 18194399115915936459\\n9981440 41 17103983868317755572&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 342.63\\n8.65\\n2.61\\n0.77\\n3.71\\n1.22\\n-0.02\\n-1.24\\n-1.16\\n-0.47\\n0.32\\n0.15\\n0.07\\n0.56&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 717.297&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 193.1&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;ID&lt;/strong&gt;: 35370&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: &quot;2&quot;, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;645.52\\n13.08\\n4.81\\n2.4\\n8.16\\n4.9\\n0.14\\n0.99\\n5.63\\n0.52\\n1.16\\n-2.66\\n-0.26\\n3.11&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: &quot;1.2&quot;, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-ID&quot;: &quot;6321416&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;12\\n1 10 acceptor\\n1 11 acceptor\\n1 13 donor\\n1 14 acceptor\\n1 15 donor\\n1 2 acceptor\\n1 5 acceptor\\n1 6 acceptor\\n1 8 acceptor\\n4 12 16 17 18 rings\\n5 8 27 30 31 32 rings\\n6 1 12 16 19 20 21 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: &quot;1346.676&quot;, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: &quot;1&quot;, &quot;data-SMILES&quot;: &quot;CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: &quot;13.6&quot;, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10290309 65 18336557044461994346\\n11135926 11 18343029904306095682\\n11513181 2 17488762094047558174\\n12596602 18 15339112485407376610\\n13383661 66 18127117805185779527\\n13402501 40 18340781402632265938\\n20764821 26 18266743484830931050\\n20775438 99 17911197829015425183\\n20775530 9 18199198286829770314\\n21344244 181 18338503210882629335\\n23559900 14 18339357586329300928\\n354706 35 18337941351102068510\\n46194498 28 17969235596930216856\\n508706 21 18262521368701198639\\n59444896 2 15971589683055484337&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;367.5&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;40\\n1 -0.45\\n10 -0.57\\n11 -0.57\\n12 -0.39\\n13 -0.65\\n14 -0.51\\n15 -0.8\\n16 0.44\\n17 0.28\\n18 0.58\\n19 0.12\\n2 -0.57\\n20 -0.28\\n21 0.37\\n22 0.42\\n23 0.71\\n24 0.63\\n25 0.53\\n26 0.56\\n27 0.05\\n28 0.78\\n3 -0.43\\n30 -0.15\\n31 -0.15\\n32 -0.01\\n33 0.66\\n34 0.06\\n35 0.28\\n4 -0.43\\n40 0.37\\n47 0.15\\n48 0.15\\n49 0.37\\n5 -0.57\\n50 0.37\\n51 0.15\\n6 -0.57\\n7 -0.43\\n8 -0.28\\n9 -0.22&quot;, &quot;mols2grid-id&quot;: 5, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;6321416&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;4&quot;, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: &quot;35&quot;, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;0060750800000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n3\\n91\\n69\\n56\\n22\\n85\\n95\\n67\\n96\\n24\\n88\\n29\\n57\\n73\\n93\\n80\\n83\\n50\\n39\\n79\\n97\\n53\\n92\\n86\\n21\\n37\\n42\\n87\\n47\\n78\\n13\\n59\\n49\\n31\\n81\\n75\\n16\\n33\\n26\\n34\\n38\\n77\\n55\\n74\\n10\\n35\\n94\\n8\\n6\\n30\\n51\\n90\\n70\\n12\\n17\\n41\\n40\\n64\\n71\\n48\\n36\\n60\\n20\\n15\\n82\\n11\\n84\\n19\\n72\\n52\\n23\\n32\\n54\\n68\\n44\\n25\\n2\\n27\\n4\\n61\\n89\\n65\\n9\\n43\\n46\\n14\\n5\\n62\\n58\\n76\\n45\\n28\\n66\\n18\\n7\\n63&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: &quot;61.167&quot;, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: &quot;68.2449&quot;, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: &quot;0&quot;, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 6321416&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 1.2&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n3\\n91\\n69\\n56\\n22\\n85\\n95\\n67\\n96\\n24\\n88\\n29\\n57\\n73\\n93\\n80\\n83\\n50\\n39\\n79\\n97\\n53\\n92\\n86\\n21\\n37\\n42\\n87\\n47\\n78\\n13\\n59\\n49\\n31\\n81\\n75\\n16\\n33\\n26\\n34\\n38\\n77\\n55\\n74\\n10\\n35\\n94\\n8\\n6\\n30\\n51\\n90\\n70\\n12\\n17\\n41\\n40\\n64\\n71\\n48\\n36\\n60\\n20\\n15\\n82\\n11\\n84\\n19\\n72\\n52\\n23\\n32\\n54\\n68\\n44\\n25\\n2\\n27\\n4\\n61\\n89\\n65\\n9\\n43\\n46\\n14\\n5\\n62\\n58\\n76\\n45\\n28\\n66\\n18\\n7\\n63&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 40\\n1 -0.45\\n10 -0.57\\n11 -0.57\\n12 -0.39\\n13 -0.65\\n14 -0.51\\n15 -0.8\\n16 0.44\\n17 0.28\\n18 0.58\\n19 0.12\\n2 -0.57\\n20 -0.28\\n21 0.37\\n22 0.42\\n23 0.71\\n24 0.63\\n25 0.53\\n26 0.56\\n27 0.05\\n28 0.78\\n3 -0.43\\n30 -0.15\\n31 -0.15\\n32 -0.01\\n33 0.66\\n34 0.06\\n35 0.28\\n4 -0.43\\n40 0.37\\n47 0.15\\n48 0.15\\n49 0.37\\n5 -0.57\\n50 0.37\\n51 0.15\\n6 -0.57\\n7 -0.43\\n8 -0.28\\n9 -0.22&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 13.6&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 12\\n1 10 acceptor\\n1 11 acceptor\\n1 13 donor\\n1 14 acceptor\\n1 15 donor\\n1 2 acceptor\\n1 5 acceptor\\n1 6 acceptor\\n1 8 acceptor\\n4 12 16 17 18 rings\\n5 8 27 30 31 32 rings\\n6 1 12 16 19 20 21 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 35&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 2&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 4&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 0060750800000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 68.2449&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 61.167&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10290309 65 18336557044461994346\\n11135926 11 18343029904306095682\\n11513181 2 17488762094047558174\\n12596602 18 15339112485407376610\\n13383661 66 18127117805185779527\\n13402501 40 18340781402632265938\\n20764821 26 18266743484830931050\\n20775438 99 17911197829015425183\\n20775530 9 18199198286829770314\\n21344244 181 18338503210882629335\\n23559900 14 18339357586329300928\\n354706 35 18337941351102068510\\n46194498 28 17969235596930216856\\n508706 21 18262521368701198639\\n59444896 2 15971589683055484337&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 645.52\\n13.08\\n4.81\\n2.4\\n8.16\\n4.9\\n0.14\\n0.99\\n5.63\\n0.52\\n1.16\\n-2.66\\n-0.26\\n3.11&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 1346.676&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 367.5&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;ID&lt;/strong&gt;: 6321416&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1&quot;}, {&quot;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&quot;: &quot;6&quot;, &quot;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_SHAPE_MULTIPOLES&quot;: &quot;533.06\\n13.19\\n2.09\\n1.77\\n4.57\\n0.93\\n-0.15\\n-5.3\\n-4.06\\n1.5\\n-0.09\\n-1.57\\n-0.79\\n0.66&quot;, &quot;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&quot;: &quot;0&quot;, &quot;data-PUBCHEM_CONFORMER_RMSD&quot;: &quot;0.8&quot;, &quot;data-PUBCHEM_COORDINATE_TYPE&quot;: &quot;2\\n5\\n10&quot;, &quot;data-ID&quot;: &quot;6540478&quot;, &quot;data-PUBCHEM_PHARMACOPHORE_FEATURES&quot;: &quot;9\\n1 2 acceptor\\n1 21 hydrophobe\\n1 26 hydrophobe\\n1 3 anion\\n1 4 acceptor\\n5 5 6 9 11 13 rings\\n6 14 18 19 22 23 24 rings\\n6 5 6 7 8 10 12 rings\\n6 7 8 14 15 17 18 rings&quot;, &quot;data-PUBCHEM_SHAPE_SELFOVERLAP&quot;: &quot;1140.642&quot;, &quot;data-PUBCHEM_BOND_DEF_STEREO_COUNT&quot;: &quot;1&quot;, &quot;data-SMILES&quot;: &quot;C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC&quot;, &quot;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&quot;: &quot;4.8&quot;, &quot;data-PUBCHEM_SHAPE_FINGERPRINT&quot;: &quot;10076449 9 17531827834461747131\\n10366900 7 17821730524416999528\\n10498660 4 16515398565208047964\\n10670039 82 17531246102816787572\\n11796584 16 16486977353413071718\\n12011746 2 18040154015311881664\\n12166972 35 17988926686321570368\\n12236239 1 17917433159360791169\\n12403259 415 17531236284231482661\\n12553582 1 18337658776671160602\\n12633257 1 12823003253638852596\\n13224815 77 17603865619910051936\\n13533116 47 18060137686776823728\\n14294032 229 16915124845160817945\\n14739800 52 12901539174661978948\\n14955137 171 18271529818487553577\\n15575132 122 13840251581967633207\\n15840311 113 18410575133053159157\\n17349148 13 17704075105048666792\\n1813 80 18130240276453169396\\n18222031 100 18343299250194968434\\n18608769 82 17822860908243513787\\n19784866 240 17989772193519838452\\n200 152 18272087214742514169\\n20645477 70 18335699481590043328\\n21033648 29 16733244820914586477\\n21267235 1 18409735057805857857\\n21279426 13 18260820484859893453\\n21792961 116 17603596192965531226\\n221357 26 18407758127641744748\\n2215653 11 18260263062170107589\\n22393880 68 18261946354548886652\\n23522609 53 18126317261229856456\\n23557571 272 14548753810256569777\\n23559900 14 17676772062457166648\\n23569914 152 17402304011531377079\\n23569943 247 18198627622962773898\\n3472631 163 13118292481619430810\\n34797466 226 15068627062807468998\\n350125 39 18334012761944231709\\n46194498 28 18040999570504468852\\n463206 1 17988353875339651662\\n465052 167 18272656770202493574\\n5104073 3 18336254670189811289\\n59755656 215 17821730550176611123\\n9709674 26 18260545679534623352&quot;, &quot;data-PUBCHEM_SHAPE_VOLUME&quot;: &quot;291.6&quot;, &quot;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&quot;: &quot;18\\n1 -0.43\\n14 0.14\\n17 0.14\\n18 -0.28\\n2 -0.57\\n20 -0.2\\n22 0.06\\n23 -0.14\\n24 0.37\\n25 0.66\\n26 -0.18\\n27 0.06\\n3 -0.34\\n4 -0.51\\n53 0.15\\n54 0.18\\n58 0.4\\n9 0.48&quot;, &quot;mols2grid-id&quot;: 6, &quot;data-PUBCHEM_COMPOUND_CID&quot;: &quot;6540478&quot;, &quot;data-PUBCHEM_CACTVS_TAUTO_COUNT&quot;: &quot;2&quot;, &quot;data-PUBCHEM_HEAVY_ATOM_COUNT&quot;: &quot;27&quot;, &quot;data-PUBCHEM_COMPONENT_COUNT&quot;: &quot;1&quot;, &quot;data-PUBCHEM_CONFORMER_ID&quot;: &quot;0063CCBE00000001&quot;, &quot;data-img&quot;: null, &quot;data-PUBCHEM_CONFORMER_DIVERSEORDER&quot;: &quot;1\\n2&quot;, &quot;data-PUBCHEM_FEATURE_SELFOVERLAP&quot;: &quot;45.782&quot;, &quot;data-PUBCHEM_MMFF94_ENERGY&quot;: &quot;91.1448&quot;, &quot;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&quot;: &quot;0&quot;, &quot;data-mols2grid-id-copy&quot;: 6, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;PUBCHEM_COMPOUND_CID&lt;/strong&gt;: 6540478&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_RMSD&lt;/strong&gt;: 0.8&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_DIVERSEORDER&lt;/strong&gt;: 1\\n2&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_PARTIAL_CHARGES&lt;/strong&gt;: 18\\n1 -0.43\\n14 0.14\\n17 0.14\\n18 -0.28\\n2 -0.57\\n20 -0.2\\n22 0.06\\n23 -0.14\\n24 0.37\\n25 0.66\\n26 -0.18\\n27 0.06\\n3 -0.34\\n4 -0.51\\n53 0.15\\n54 0.18\\n58 0.4\\n9 0.48&lt;br&gt;&lt;strong&gt;PUBCHEM_EFFECTIVE_ROTOR_COUNT&lt;/strong&gt;: 4.8&lt;br&gt;&lt;strong&gt;PUBCHEM_PHARMACOPHORE_FEATURES&lt;/strong&gt;: 9\\n1 2 acceptor\\n1 21 hydrophobe\\n1 26 hydrophobe\\n1 3 anion\\n1 4 acceptor\\n5 5 6 9 11 13 rings\\n6 14 18 19 22 23 24 rings\\n6 5 6 7 8 10 12 rings\\n6 7 8 14 15 17 18 rings&lt;br&gt;&lt;strong&gt;PUBCHEM_HEAVY_ATOM_COUNT&lt;/strong&gt;: 27&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_DEF_STEREO_COUNT&lt;/strong&gt;: 6&lt;br&gt;&lt;strong&gt;PUBCHEM_ATOM_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_DEF_STEREO_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_BOND_UDEF_STEREO_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_ISOTOPIC_ATOM_COUNT&lt;/strong&gt;: 0&lt;br&gt;&lt;strong&gt;PUBCHEM_COMPONENT_COUNT&lt;/strong&gt;: 1&lt;br&gt;&lt;strong&gt;PUBCHEM_CACTVS_TAUTO_COUNT&lt;/strong&gt;: 2&lt;br&gt;&lt;strong&gt;PUBCHEM_CONFORMER_ID&lt;/strong&gt;: 0063CCBE00000001&lt;br&gt;&lt;strong&gt;PUBCHEM_MMFF94_ENERGY&lt;/strong&gt;: 91.1448&lt;br&gt;&lt;strong&gt;PUBCHEM_FEATURE_SELFOVERLAP&lt;/strong&gt;: 45.782&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_FINGERPRINT&lt;/strong&gt;: 10076449 9 17531827834461747131\\n10366900 7 17821730524416999528\\n10498660 4 16515398565208047964\\n10670039 82 17531246102816787572\\n11796584 16 16486977353413071718\\n12011746 2 18040154015311881664\\n12166972 35 17988926686321570368\\n12236239 1 17917433159360791169\\n12403259 415 17531236284231482661\\n12553582 1 18337658776671160602\\n12633257 1 12823003253638852596\\n13224815 77 17603865619910051936\\n13533116 47 18060137686776823728\\n14294032 229 16915124845160817945\\n14739800 52 12901539174661978948\\n14955137 171 18271529818487553577\\n15575132 122 13840251581967633207\\n15840311 113 18410575133053159157\\n17349148 13 17704075105048666792\\n1813 80 18130240276453169396\\n18222031 100 18343299250194968434\\n18608769 82 17822860908243513787\\n19784866 240 17989772193519838452\\n200 152 18272087214742514169\\n20645477 70 18335699481590043328\\n21033648 29 16733244820914586477\\n21267235 1 18409735057805857857\\n21279426 13 18260820484859893453\\n21792961 116 17603596192965531226\\n221357 26 18407758127641744748\\n2215653 11 18260263062170107589\\n22393880 68 18261946354548886652\\n23522609 53 18126317261229856456\\n23557571 272 14548753810256569777\\n23559900 14 17676772062457166648\\n23569914 152 17402304011531377079\\n23569943 247 18198627622962773898\\n3472631 163 13118292481619430810\\n34797466 226 15068627062807468998\\n350125 39 18334012761944231709\\n46194498 28 18040999570504468852\\n463206 1 17988353875339651662\\n465052 167 18272656770202493574\\n5104073 3 18336254670189811289\\n59755656 215 17821730550176611123\\n9709674 26 18260545679534623352&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_MULTIPOLES&lt;/strong&gt;: 533.06\\n13.19\\n2.09\\n1.77\\n4.57\\n0.93\\n-0.15\\n-5.3\\n-4.06\\n1.5\\n-0.09\\n-1.57\\n-0.79\\n0.66&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_SELFOVERLAP&lt;/strong&gt;: 1140.642&lt;br&gt;&lt;strong&gt;PUBCHEM_SHAPE_VOLUME&lt;/strong&gt;: 291.6&lt;br&gt;&lt;strong&gt;PUBCHEM_COORDINATE_TYPE&lt;/strong&gt;: 2\\n5\\n10&lt;br&gt;&lt;strong&gt;ID&lt;/strong&gt;: 6540478&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC&quot;}]);\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;&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",
              "function add_selection(grid_id, _id, smiles) {\n",
              "    SELECTION.multi_set(_id, smiles);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "function del_selection(grid_id, _id) {\n",
              "    SELECTION.multi_del(_id);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "if (window.parent.IPython !== undefined) {\n",
              "    // Jupyter notebook\n",
              "    var kernel_env = &quot;jupyter&quot;;\n",
              "} else if (window.parent.google !== undefined) {\n",
              "    // Google colab\n",
              "    var kernel_env = &quot;colab&quot;;\n",
              "} else {\n",
              "    var kernel_env = null;\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",
              "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
              "    if (sort_field == &quot;checkbox&quot;) {\n",
              "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
              "    } else {\n",
              "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
              "    }\n",
              "});\n",
              "\n",
              "\n",
              "\n",
              "\n",
              "// tooltips\n",
              "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
              "listObj.on(&quot;updated&quot;, function (list) {\n",
              "    $(function () {\n",
              "        // hide previous popovers\n",
              "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
              "            $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
              "        });\n",
              "        // create new popover\n",
              "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
              "            placement: &#x27;auto&#x27;,\n",
              "            trigger: &#x27;click hover&#x27;,\n",
              "            html: true,\n",
              "            sanitize: false,\n",
              "        });\n",
              "    })\n",
              "});\n",
              "\n",
              "\n",
              "\n",
              "// selection modifyers and export options\n",
              "// check all\n",
              "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// check matching\n",
              "$(&#x27;#btn-chkbox-match&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.matchingItems.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// uncheck all\n",
              "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id);\n",
              "});\n",
              "// invert\n",
              "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
              "    var _id_add = [];\n",
              "    var _id_del = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "        } else {\n",
              "            item.show()\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "            item.hide()\n",
              "        }\n",
              "        if (chkbox.checked) {\n",
              "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "            _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "        } else {\n",
              "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        }\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id_del);\n",
              "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
              "});\n",
              "// copy to clipboard\n",
              "$(&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",
              "                       .filter(name =&gt; name !== &quot;data-img&quot;);\n",
              "    // remove &#x27;data-&#x27; and img\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",
              "    listObj.items.forEach(function (item) {\n",
              "        let data = item.values();\n",
              "        let index = data[&quot;mols2grid-id&quot;];\n",
              "        if (SELECTION.has(index)) {\n",
              "            content += index;\n",
              "            columns.forEach((key) =&gt; {\n",
              "                content += sep + data[key];\n",
              "            })\n",
              "            content += &quot;\\n&quot;;\n",
              "        }\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",
              "        listObj.items.forEach(function (item) {\n",
              "            var smiles = item.values()[smiles_col]\n",
              "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
              "            if (mol.is_valid()) {\n",
              "                var results = mol.get_substruct_matches(qmol);\n",
              "                if (results === &quot;\\{\\}&quot;) {\n",
              "                    item.found = false;\n",
              "                } else {\n",
              "                    item.found = true;\n",
              "                    \n",
              "                    results = JSON.parse(results);\n",
              "                    \n",
              "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
              "                    results.forEach(function (match) {\n",
              "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
              "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
              "                    });\n",
              "                    \n",
              "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
              "                    smarts_matches[index] = highlights;\n",
              "                    \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",
              "// Temporary fix for regex characters being escaped by list.js\n",
              "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
              "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
              "// same pattern and replacement value.\n",
              "// TODO: remove once the issue is fixed in list.js and released\n",
              "String.prototype.replace = (function(_super) {\n",
              "    return function() {\n",
              "        if (\n",
              "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
              "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
              "        ) {\n",
              "            if (this.length === 0) {\n",
              "                return &#x27;&#x27;\n",
              "            }\n",
              "            return this\n",
              "        }\n",
              "        return _super.apply(this, arguments);\n",
              "    };         \n",
              "})(String.prototype.replace);\n",
              "// Switch search type (Text or SMARTS)\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",
              "    $(this).addClass(&quot;active&quot;);\n",
              "});\n",
              "// Searchbar update event handler\n",
              "$(&#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-mols2grid-id&#x27;, &#x27;data-PUBCHEM_COMPOUND_CID&#x27;, &#x27;data-PUBCHEM_CONFORMER_RMSD&#x27;, &#x27;data-PUBCHEM_CONFORMER_DIVERSEORDER&#x27;, &#x27;data-PUBCHEM_MMFF94_PARTIAL_CHARGES&#x27;, &#x27;data-PUBCHEM_EFFECTIVE_ROTOR_COUNT&#x27;, &#x27;data-PUBCHEM_PHARMACOPHORE_FEATURES&#x27;, &#x27;data-PUBCHEM_HEAVY_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_ATOM_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_ATOM_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_DEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_BOND_UDEF_STEREO_COUNT&#x27;, &#x27;data-PUBCHEM_ISOTOPIC_ATOM_COUNT&#x27;, &#x27;data-PUBCHEM_COMPONENT_COUNT&#x27;, &#x27;data-PUBCHEM_CACTVS_TAUTO_COUNT&#x27;, &#x27;data-PUBCHEM_CONFORMER_ID&#x27;, &#x27;data-PUBCHEM_MMFF94_ENERGY&#x27;, &#x27;data-PUBCHEM_FEATURE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_SHAPE_FINGERPRINT&#x27;, &#x27;data-PUBCHEM_SHAPE_MULTIPOLES&#x27;, &#x27;data-PUBCHEM_SHAPE_SELFOVERLAP&#x27;, &#x27;data-PUBCHEM_SHAPE_VOLUME&#x27;, &#x27;data-PUBCHEM_COORDINATE_TYPE&#x27;, &#x27;data-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, index, template_mol) {\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[index];\n",
              "        if (highlights) {\n",
              "            var details = Object.assign({}, draw_opts, highlights);\n",
              "            details = JSON.stringify(details);\n",
              "            mol.generate_aligned_coords(template_mol, true);\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",
              "    var template_mol;\n",
              "    if (query === &quot;&quot;) {\n",
              "        smarts_matches = {};\n",
              "        template_mol = null;\n",
              "    } else {\n",
              "        template_mol = RDKit.get_qmol(query);\n",
              "        template_mol.set_new_coords(true);\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 index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
              "        var svg = draw_mol(smiles, index, template_mol);\n",
              "        $t.children(&quot;.data-img&quot;).html(svg);\n",
              "    });\n",
              "    if (template_mol) {\n",
              "        template_mol.delete();\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",
              "        fit_height(window.frameElement);\n",
              "    }\n",
              "});\n",
              "    &lt;/script&gt;\n",
              "  &lt;/body&gt;\n",
              "&lt;/html&gt;\">\n",
              "</iframe>"
            ]
          },
          "metadata": {},
          "execution_count": 19
        }
      ],
      "source": [
        "mols2grid.display(df,mol_col= \"ROMol\")"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "JY70HlT-N5E7"
      },
      "source": [
        "### Adding Properties to a Pandas Dataframe\n",
        "To add molecular weight and LogP to the dataframe."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Mow3_D_CN5E8"
      },
      "outputs": [],
      "source": [
        "from rdkit.Chem.Descriptors import MolWt\n",
        "from rdkit.Chem.Crippen import MolLogP\n",
        "df['MW'] = [MolWt(x) for x in df.ROMol]\n",
        "df['LogP'] = [MolLogP(x) for x in df.ROMol]"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "di98FB4QN5E8"
      },
      "source": [
        "- **mols2grid** is used to display the dataframe with the newly added data.  \n",
        "- **subset** variable to indicate which dataframe columns to display.  Note that the structure image is specified by the **\"img\"** column. \n",
        "- **transform** variable can be used to specify the number of decimal places to display for the MW and LogP columns. The **transform** variable accepts a dictionary of column names mapped to formatting functions."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "HYz8pK1cN5E9",
        "outputId": "6bd517b3-0085-4736-8dbb-cd7bda67ac96",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 459,
          "referenced_widgets": [
            "2491dfc6fe244d35a0fb98f01e88b534",
            "09f3502c2a254287b4167f8682113c8f"
          ]
        }
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "MolGridWidget()"
            ],
            "application/vnd.jupyter.widget-view+json": {
              "version_major": 2,
              "version_minor": 0,
              "model_id": "2491dfc6fe244d35a0fb98f01e88b534"
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              "colab": {
                "custom_widget_manager": {
                  "url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
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        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<IPython.core.display.HTML object>"
            ],
            "text/html": [
              "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
              "\n",
              "height=\"200\"\n",
              "\n",
              "\n",
              "allow=\"clipboard-write\"\n",
              "\n",
              "\n",
              "sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\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: 0px;\n",
              "    float: left;\n",
              "}\n",
              "#mols2grid .cell:hover {\n",
              "    background-color: #e7e7e7 !important;\n",
              "}\n",
              "#mols2grid .cell .data-img {\n",
              "    padding: 0;\n",
              "    margin: 0;\n",
              "}\n",
              "#mols2grid .cell img, #mols2grid .cell svg {\n",
              "    max-width: 100%;\n",
              "    height: auto;\n",
              "    padding: 0;\n",
              "}\n",
              "#mols2grid .data {\n",
              "    overflow: hidden;\n",
              "    white-space: nowrap;\n",
              "    text-overflow: ellipsis;\n",
              "    display: block;\n",
              "}\n",
              "#mols2grid .arrow-asc:after {\n",
              "    content: &#x27;↑&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "#mols2grid .arrow-desc:after {\n",
              "    content: &#x27;↓&#x27;;\n",
              "    text-align: right;\n",
              "    float:right;\n",
              "}\n",
              "    /* custom CSS */\n",
              "    \n",
              "    &lt;/style&gt;\n",
              "    &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
              "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
              "&lt;script&gt;\n",
              "    function fit_height(obj) {\n",
              "        obj.style.height = 0;\n",
              "        var height = obj.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
              "        obj.style.height = height;\n",
              "    }\n",
              "&lt;/script&gt;\n",
              "&lt;link rel=&quot;stylesheet&quot; 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://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@2022.3.1/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-default&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;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-MW&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-LogP&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-match&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check matching&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-MW&quot;&gt;MW&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-LogP&quot;&gt;LogP&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-SMILES&quot;&gt;SMILES&lt;/button&gt;\n",
              "              \n",
              "              \n",
              "              \n",
              "              &lt;button class=&quot;dropdown-item sort-btn&quot; type=&quot;button&quot; data-name=&quot;checkbox&quot;&gt;Selected&lt;/button&gt;\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",
              "    // list.js\n",
              "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
              "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-MW&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-LogP&#x27;, &#x27;data-img&#x27;],\n",
              "    item: &#x27;&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-MW&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-LogP&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;mols2grid-id&quot;: 0, &quot;data-MW&quot;: &quot;412.70&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;7.80&quot;, &quot;data-SMILES&quot;: &quot;CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C&quot;}, {&quot;mols2grid-id&quot;: 1, &quot;data-MW&quot;: &quot;123.11&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;0.78&quot;, &quot;data-SMILES&quot;: &quot;O=C(O)c1cccnc1&quot;}, {&quot;mols2grid-id&quot;: 2, &quot;data-MW&quot;: &quot;151.16&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;1.35&quot;, &quot;data-SMILES&quot;: &quot;CC(=O)Nc1ccc(O)cc1&quot;}, {&quot;mols2grid-id&quot;: 3, &quot;data-MW&quot;: &quot;137.14&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;-0.31&quot;, &quot;data-SMILES&quot;: &quot;NNC(=O)c1ccncc1&quot;}, {&quot;mols2grid-id&quot;: 4, &quot;data-MW&quot;: &quot;267.25&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;-0.20&quot;, &quot;data-SMILES&quot;: &quot;Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O&quot;}, {&quot;mols2grid-id&quot;: 5, &quot;data-MW&quot;: &quot;510.48&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;-0.17&quot;, &quot;data-SMILES&quot;: &quot;CO/N=C(\\\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1&quot;}, {&quot;mols2grid-id&quot;: 6, &quot;data-MW&quot;: &quot;369.51&quot;, &quot;data-img&quot;: null, &quot;data-LogP&quot;: &quot;4.71&quot;, &quot;data-SMILES&quot;: &quot;C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC&quot;}]);\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;&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",
              "function add_selection(grid_id, _id, smiles) {\n",
              "    SELECTION.multi_set(_id, smiles);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "function del_selection(grid_id, _id) {\n",
              "    SELECTION.multi_del(_id);\n",
              "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
              "    if (model) {\n",
              "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
              "        model.save_changes();\n",
              "    }\n",
              "}\n",
              "if (window.parent.IPython !== undefined) {\n",
              "    // Jupyter notebook\n",
              "    var kernel_env = &quot;jupyter&quot;;\n",
              "} else if (window.parent.google !== undefined) {\n",
              "    // Google colab\n",
              "    var kernel_env = &quot;colab&quot;;\n",
              "} else {\n",
              "    var kernel_env = null;\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 _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// check matching\n",
              "$(&#x27;#btn-chkbox-match&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    var _smiles = [];\n",
              "    listObj.matchingItems.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "    });\n",
              "    add_selection(&quot;default&quot;, _id, _smiles);\n",
              "});\n",
              "// uncheck all\n",
              "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
              "    var _id = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "        } else {\n",
              "            item.show()\n",
              "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
              "            item.hide()\n",
              "        }\n",
              "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id);\n",
              "});\n",
              "// invert\n",
              "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
              "    var _id_add = [];\n",
              "    var _id_del = [];\n",
              "    var _smiles = [];\n",
              "    listObj.items.forEach(function (item) {\n",
              "        if (item.elm) {\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "        } else {\n",
              "            item.show()\n",
              "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
              "            chkbox.checked = !chkbox.checked;\n",
              "            item.hide()\n",
              "        }\n",
              "        if (chkbox.checked) {\n",
              "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "            _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
              "        } else {\n",
              "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
              "        }\n",
              "    });\n",
              "    del_selection(&quot;default&quot;, _id_del);\n",
              "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
              "});\n",
              "// copy to clipboard\n",
              "$(&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",
              "                       .filter(name =&gt; name !== &quot;data-img&quot;);\n",
              "    // remove &#x27;data-&#x27; and img\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",
              "    listObj.items.forEach(function (item) {\n",
              "        let data = item.values();\n",
              "        let index = data[&quot;mols2grid-id&quot;];\n",
              "        if (SELECTION.has(index)) {\n",
              "            content += index;\n",
              "            columns.forEach((key) =&gt; {\n",
              "                content += sep + data[key];\n",
              "            })\n",
              "            content += &quot;\\n&quot;;\n",
              "        }\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",
              "        listObj.items.forEach(function (item) {\n",
              "            var smiles = item.values()[smiles_col]\n",
              "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
              "            if (mol.is_valid()) {\n",
              "                var results = mol.get_substruct_matches(qmol);\n",
              "                if (results === &quot;\\{\\}&quot;) {\n",
              "                    item.found = false;\n",
              "                } else {\n",
              "                    item.found = true;\n",
              "                    \n",
              "                    results = JSON.parse(results);\n",
              "                    \n",
              "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
              "                    results.forEach(function (match) {\n",
              "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
              "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
              "                    });\n",
              "                    \n",
              "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
              "                    smarts_matches[index] = highlights;\n",
              "                    \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",
              "// Temporary fix for regex characters being escaped by list.js\n",
              "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
              "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
              "// same pattern and replacement value.\n",
              "// TODO: remove once the issue is fixed in list.js and released\n",
              "String.prototype.replace = (function(_super) {\n",
              "    return function() {\n",
              "        if (\n",
              "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
              "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
              "        ) {\n",
              "            if (this.length === 0) {\n",
              "                return &#x27;&#x27;\n",
              "            }\n",
              "            return this\n",
              "        }\n",
              "        return _super.apply(this, arguments);\n",
              "    };         \n",
              "})(String.prototype.replace);\n",
              "// Switch search type (Text or SMARTS)\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",
              "    $(this).addClass(&quot;active&quot;);\n",
              "});\n",
              "// Searchbar update event handler\n",
              "$(&#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-MW&#x27;, &#x27;data-LogP&#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, index, template_mol) {\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[index];\n",
              "        if (highlights) {\n",
              "            var details = Object.assign({}, draw_opts, highlights);\n",
              "            details = JSON.stringify(details);\n",
              "            mol.generate_aligned_coords(template_mol, true);\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",
              "    var template_mol;\n",
              "    if (query === &quot;&quot;) {\n",
              "        smarts_matches = {};\n",
              "        template_mol = null;\n",
              "    } else {\n",
              "        template_mol = RDKit.get_qmol(query);\n",
              "        template_mol.set_new_coords(true);\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 index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
              "        var svg = draw_mol(smiles, index, template_mol);\n",
              "        $t.children(&quot;.data-img&quot;).html(svg);\n",
              "    });\n",
              "    if (template_mol) {\n",
              "        template_mol.delete();\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",
              "        fit_height(window.frameElement);\n",
              "    }\n",
              "});\n",
              "    &lt;/script&gt;\n",
              "  &lt;/body&gt;\n",
              "&lt;/html&gt;\">\n",
              "</iframe>"
            ]
          },
          "metadata": {},
          "execution_count": 30
        }
      ],
      "source": [
        "two_decimals = lambda x: f\"{x:.2f}\"\n",
        "mols2grid.display(df,mol_col=\"ROMol\",subset=[\"img\",\"MW\",\"LogP\", \"SMILES\"] ,transform={\"MW\" : two_decimals, \"LogP\": two_decimals})\n",
        "\n",
        "# the subset can be rearranged. "
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "Bl5mmNnYN5E-"
      },
      "source": [
        "### Plotting Property Data\n",
        "\n",
        "A boxplot to visualize the distribution of molecular weight within the dataframe."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "EHDGdYotN5E_"
      },
      "outputs": [],
      "source": [
        "import seaborn as sns"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Ga-ND64jN5E_",
        "outputId": "bd90c823-7ff2-4269-fd49-fc3aceaa8f2d",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 449
        }
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 640x480 with 1 Axes>"
            ],
            "image/png": 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bN26Miy66KLq6uupqLwebM6J+9jIiYv369fGnP/0pnnnmmXSsnn4+32vOiPrZ0yuvvDIeeuihWLhwYbz88svxzW9+Mz7xiU/Ezp0762I/BUJEfP7zn69evuSSS2LRokVx3nnnRWdnZyxbtqyGKzt9a9eujZ07d8YTTzxR66WcUYPN+aUvfal6+ZJLLolZs2bFsmXLYs+ePXHeeecN9TJP28KFC6OrqyvefPPN+PnPfx433nhjbN68udbLet8NNudFF11UN3v54osvxu233x6PPPJINDU11Xo5Z8ypzFkve7py5crq5UWLFsWVV14Zc+fOjZ/+9KcxYcKEGq7s/eElhhOYP39+TJ06NXbv3h0RETNnzowDBw4MOKevry9ee+21mDlzZi2W+J7WrVsXv/71r6Ojo2PAP8k9c+bMeOedd+KNN94YcP4rr7xSnWPmzJnpXbZHPx9usw4254lceeWVERED9nQkzDl+/PhYsGBBXH755XH//ffH4sWL47vf/W7d7eVgc57ISN3LZ599Ng4cOBCXXXZZNDQ0RENDQ2zevDm+973vRUNDQ8yYMaMu9vRkc7777rvpNiN1T483ZcqUuOCCC2L37t118TMqEE7gn//8Z7z66qsxa9asiIhobW2NN954I5599tnqOY899lj09/dXv7GHg1JKrFu3LjZu3BiPPfZYzJs3b8Dxyy+/PMaNGxePPvpo9bpdu3bFvn37qq/3tra2xo4dOwYE0SOPPBLNzc3Vp3xr7WRznkhXV1dExIA9He5znkh/f3/09vbWzV4O5uicJzJS93LZsmWxY8eO6Orqqn5cccUVsXr16urletjTk805duzYdJuRuqfHO3ToUOzZsydmzZpVHz+jtX6X5FDo7u4u27dvL9u3by8RUb7zne+U7du3lxdeeKF0d3eXr371q2XLli1l79695fe//3257LLLyvnnn196enqq97FixYpy6aWXlq1bt5YnnniinH/++cPuzxxvu+22ctZZZ5XOzs4Bf3bz9ttvV89Zs2ZNmTNnTnnsscfKtm3bSmtra2ltba0eP/pnN1dddVXp6uoqv/3tb8u0adOGzZ/dlHLyOXfv3l2+9a1vlW3btpW9e/eWX/7yl2X+/PllyZIl1fsYCXPefffdZfPmzWXv3r3lueeeK3fffXepVCrld7/7XSmlPvaylPees172cjDHv5u/Xvb0eMfOWU97euedd5bOzs6yd+/e8uSTT5bly5eXqVOnlgMHDpRSRv5+jopA6OjoKBGRPm688cby9ttvl6uuuqpMmzatjBs3rsydO7fceuutA/7spJRSXn311XL99deXSZMmlebm5nLzzTeX7u7uGk10YieaMSLKgw8+WD3n8OHD5ctf/nI5++yzy8SJE8u1115bXn755QH3849//KOsXLmyTJgwoUydOrXceeed5ciRI0M8zeBONue+ffvKkiVLyjnnnFMaGxvLggULyl133TXg76xLGf5z3nLLLWXu3Lll/PjxZdq0aWXZsmXVOCilPvaylPees172cjDHB0K97Onxjp2znvb0uuuuK7NmzSrjx48vH/zgB8t1111Xdu/eXT0+0vfTP/cMACTegwAAJAIBAEgEAgCQCAQAIBEIAEAiEACARCAAAIlAAAASgQAAJAIBRombbropKpVKrFmzJh1bu3ZtVCqVuOmmm+IHP/hBTJ48Ofr6+qrHDx06FOPGjYulS5cOuF1nZ2dUKpXYs2fPmV4+MMQEAowiLS0tsX79+jh8+HD1up6envjJT34Sc+bMiYiI9vb2OHToUGzbtq16zuOPPx4zZ86MrVu3Rk9PT/X6jo6OmDNnTpx33nlDNwQwJAQCjCKXXXZZtLS0xIYNG6rXbdiwIebMmROXXnppREQsXLgwZs2aFZ2dndVzOjs745prrol58+bFU089NeD69vb2IVs/MHQEAowyt9xySzz44IPVz3/0ox/FzTffPOCc9vb26OjoqH7e0dERS5cujba2tur1hw8fjq1btwoEqFMCAUaZG264IZ544ol44YUX4oUXXognn3wybrjhhgHntLe3x5NPPhl9fX3R3d0d27dvj7a2tliyZEn1mYUtW7ZEb2+vQIA61VDrBQBDa9q0abFq1ap46KGHopQSq1atiqlTpw44Z+nSpfHWW2/FM888E6+//npccMEFMW3atGhra4ubb745enp6orOzM+bPn1997wJQXwQCjEK33HJLrFu3LiIivv/976fjCxYsiHPPPTc6Ojri9ddfj7a2toiImD17drS0tMQf//jH6OjoiE9+8pNDum5g6HiJAUahFStWxDvvvBNHjhyJq6+++oTntLe3R2dnZ3R2dg7488YlS5bEpk2b4umnn/byAtQxzyDAKDR27Nh4/vnnq5dPpL29PdauXRtHjhypPoMQEdHW1hbr1q2Ld955RyBAHRMIMEo1Nze/5/H29vY4fPhwXHjhhTFjxozq9W1tbdHd3V39c0igPlVKKaXWiwAAhhfvQQAAEoEAACQCAQBIBAIAkAgEACARCABAIhAAgEQgAACJQAAAEoEAACQCAQBI/g/ULXoYKqj/vgAAAABJRU5ErkJggg==\n"
          },
          "metadata": {}
        }
      ],
      "source": [
        "ax = sns.boxplot(x=df.MW)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "X7K6leHNN5FD",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 449
        },
        "outputId": "62646729-2d8c-4e1f-8354-2611d57fac62"
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 640x480 with 1 Axes>"
            ],
            "image/png": 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