notebooks/regression-transformer-demo.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "302355e8",
   "metadata": {},
   "source": [
    "<img align=\"right\" src=\"https://raw.githubusercontent.com/GT4SD/gt4sd-core/main/docs/_static/gt4sd_logo.png\" alt=\"logo\" width=\"100\" height=\"100\"/>\n",
    "\n",
    "##  Demo: Regression Transformer in the Generative Toolkit for Scientific Discovery\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "cb8d7e46",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Using TensorFlow backend.\n"
     ]
    }
   ],
   "source": [
    "import logging, sys\n",
    "logging.disable(sys.maxsize)\n",
    "\n",
    "\n",
    "from gt4sd.algorithms.conditional_generation.regression_transformer import (\n",
    "    RegressionTransformer, RegressionTransformerMolecules, RegressionTransformerProteins\n",
    ")\n",
    "import mols2grid\n",
    "from rdkit import Chem\n",
    "from selfies import encoder\n",
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "67314a02",
   "metadata": {},
   "source": [
    "# Let us have a look at Buturon, a common herbicide"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "731cf426",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f96b36dd530>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smi = \"CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1\"\n",
    "true_esol = -3.9\n",
    "Chem.MolFromSmiles(smi)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8738635c",
   "metadata": {},
   "source": [
    "## Buturon has a water solubility score of -3.90\n",
    "## We can predict its ESOL (estimated solubility) value with the RegressionTransformer"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "0ae41998",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "For Buturuon, the predicted ESOL is -5.2467\n"
     ]
    }
   ],
   "source": [
    "config = RegressionTransformerMolecules(algorithm_version=\"solubility\", search=\"greedy\")\n",
    "target = f\"<esol>[MASK][MASK][MASK][MASK][MASK]|{encoder(smi)}\"\n",
    "esol_predictor = RegressionTransformer(configuration=config, target=target)\n",
    "score_str = list(esol_predictor.sample(1))[0]\n",
    "print(f\"For Buturuon, the predicted ESOL is {score_str.split('>')[-1]}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "1319596d",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "id": "e7fb878d",
   "metadata": {},
   "source": [
    "#### Ok, we can see that the prediction was decently close but not perfect\n",
    "#### Now let us try to improve Buturuon to a molecule with higher solubility\n",
    "#### Note, that we will use the same model to do so!\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5484a56f",
   "metadata": {},
   "source": [
    "#### We simply set the hyperparameters for the search"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "921eff13",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[('CC(C)=CN(C)C(=O)NC1=CC=C(Cl)C=C1', '<esol>-2.6173'),\n",
       " ('CC(C#CN(C)C(=O)NC1)=CC=C(Cl)C=C1', '<esol>-2.5757'),\n",
       " ('CC(C#C)N(C)C(=O)NC=CCl', '<esol>-2.5757'),\n",
       " ('CCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1', '<esol>-4.0012'),\n",
       " ('CCSCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1', '<esol>-4.0012'),\n",
       " ('CC(C#C)N(C)C(=O)OC1=CC=C(Cl)C=C1', '<esol>-2.6173'),\n",
       " ('CC(C#C)N(C)C(=O)[NH]C1=CC=C(Cl)C=C1', '<esol>-2.6173'),\n",
       " ('CC(C#C)(CC)C(=O)NC1=CC=C(Cl)C=C1', '<esol>-4.0012')]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "target_esol = -3.53\n",
    "config = RegressionTransformerMolecules(\n",
    "    algorithm_version=\"solubility\",\n",
    "    search=\"sample\", # the alternative is 'greedy' but 'sample' is recommended for generative tasks\n",
    "    temperature=2, \n",
    "    tolerance=5, # percentage of tolerated deviation from the desired property value (here -3.53)\n",
    "    sampling_wrapper={\n",
    "        'property_goal': {'<esol>': target_esol}, \n",
    "        'fraction_to_mask': 0.2\n",
    "    }\n",
    ")\n",
    "esol_generator = RegressionTransformer(\n",
    "    configuration=config, target=smi\n",
    ")\n",
    "generations = list(esol_generator.sample(8))\n",
    "generations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "719e5ae1",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m\t\t\tButuruon-inspired molecules with a higher solubility score \n"
     ]
    },
    {
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       "    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;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://code.jquery.com/jquery-3.5.1.slim.min.js&quot; integrity=&quot;sha384-DfXdz2htPH0lsSSs5nCTpuj/zy4C+OGpamoFVy38MVBnE+IbbVYUew+OrCXaRkfj&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2021.9.4/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-Results&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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "      &lt;div class=&quot;d-inline&quot;&gt;\n",
       "        &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n",
       "        &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n",
       "          \n",
       "          &lt;div id=&quot;chkbox-dropdown&quot; class=&quot;dropdown&quot;&gt;\n",
       "    &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;chkboxDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;☑&lt;/button&gt;\n",
       "    &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;checkboxDropdownMenu&quot;&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-all&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-none&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Uncheck all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-invert&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Invert&lt;/button&gt;\n",
       "        &lt;div class=&quot;dropdown-divider&quot;&gt;&lt;/div&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-copy&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Copy to clipboard&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlsmi&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save SMILES&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlcsv&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save CSV&lt;/button&gt;\n",
       "    &lt;/div&gt;\n",
       "&lt;/div&gt;\n",
       "          \n",
       "          &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n",
       "            &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n",
       "              Sort by\n",
       "            &lt;/button&gt;\n",
       "            &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-SMILES&quot;&gt;SMILES&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-ESOL&quot;&gt;ESOL&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",
       "              &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-img&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-Name&#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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 9,\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-img&quot;: null, &quot;mols2grid-id&quot;: 0, &quot;data-ESOL&quot;: -3.9, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Buturon&quot;, &quot;data-mols2grid-id-copy&quot;: 0, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Buturon&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.9&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 1, &quot;data-ESOL&quot;: -2.617, &quot;data-SMILES&quot;: &quot;CC(C)=CN(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C)=CN(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.617&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 2, &quot;data-ESOL&quot;: -2.576, &quot;data-SMILES&quot;: &quot;CC(C#CN(C)C(=O)NC1)=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 2, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#CN(C)C(=O)NC1)=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.576&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 3, &quot;data-ESOL&quot;: -2.576, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)NC=CCl&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 3, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)NC=CCl&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.576&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 4, &quot;data-ESOL&quot;: -4.001, &quot;data-SMILES&quot;: &quot;CCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 4, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -4.001&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 5, &quot;data-ESOL&quot;: -4.001, &quot;data-SMILES&quot;: &quot;CCSCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CCSCC#CN(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -4.001&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 6, &quot;data-ESOL&quot;: -2.617, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)OC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 6, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)OC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.617&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 7, &quot;data-ESOL&quot;: -2.617, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)[NH]C1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 7, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)[NH]C1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.617&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 8, &quot;data-ESOL&quot;: -4.001, &quot;data-SMILES&quot;: &quot;CC(C#C)(CC)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 8, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)(CC)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -4.001&quot;}]);\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;Results&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i]);\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i]);\n",
       "        };\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &quot;{&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &quot;:&quot; + JSON.stringify(value) + &quot;,&quot;;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content;\n",
       "        content += &quot;}&quot;;\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName) {\n",
       "        var content = &quot;SMILES index\\n&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += value + &quot; &quot; + key + &quot;\\n&quot;;\n",
       "        }\n",
       "        var a = document.createElement(&quot;a&quot;);\n",
       "        var file = new Blob([content], {type: &quot;text/plain&quot;});\n",
       "        a.href = URL.createObjectURL(file);\n",
       "        a.download = fileName;\n",
       "        a.click();\n",
       "        a.remove();\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "var kernel_env = null;\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    kernel_env = &quot;jupyter&quot;;\n",
       "    var kernel = window.parent.IPython.notebook.kernel;\n",
       "    kernel.execute(&#x27;from mols2grid.select import register as _m2g_reg&#x27;)\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        kernel.execute(&quot;_m2g_reg.add_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;,&quot;+JSON.stringify(smiles)+&quot;)&quot;);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        kernel.execute(&quot;_m2g_reg.del_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;)&quot;);\n",
       "    }\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    kernel_env = &quot;colab&quot;;\n",
       "    var kernel = window.parent.google.colab.kernel;\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.add_selection&#x27;,\n",
       "                                                   [grid_id, _id, smiles], {});\n",
       "        })();\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.del_selection&#x27;,\n",
       "                                                   [grid_id, _id], {});\n",
       "        })();\n",
       "    }\n",
       "} else {\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sort_field = &quot;mols2grid-id&quot;;\n",
       "var sort_order = &quot;asc&quot;;\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName];\n",
       "    var y = itemB.values()[options.valueName];\n",
       "    if (typeof x === &quot;number&quot;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y; \n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1;\n",
       "        }\n",
       "    } else {\n",
       "        x = x.toLowerCase();\n",
       "        y = y.toLowerCase();\n",
       "        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.firstChild.checked;\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.firstChild.checked;\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1;\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1;\n",
       "            } else {\n",
       "                return 0;\n",
       "            }\n",
       "        } else {\n",
       "            return -1;\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1;\n",
       "    } else {\n",
       "        return 0;\n",
       "    }\n",
       "}\n",
       "$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n",
       "    var _field = $(this).attr(&quot;data-name&quot;);\n",
       "    if (_field == sort_field) {\n",
       "        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n",
       "        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n",
       "        sort_order = &quot;asc&quot;;\n",
       "        sort_field = _field;\n",
       "        $(this).addClass(&quot;active&quot;);\n",
       "    }\n",
       "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
       "    if (sort_field == &quot;checkbox&quot;) {\n",
       "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
       "    } else {\n",
       "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
       "    }\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.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",
       "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;bottom&#x27;,\n",
       "            trigger: &#x27;click hover&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "// selection modifyers and export options\n",
       "// check all\n",
       "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = true;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "            _smiles.push($($(this).siblings(&quot;.data-SMILES&quot;)[0]).text());\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    add_selection(&quot;Results&quot;, _id, _smiles);\n",
       "});\n",
       "// uncheck all\n",
       "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox:checked&quot;).each(function() {\n",
       "            this.checked = false;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id);\n",
       "});\n",
       "// invert\n",
       "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = !this.checked;\n",
       "            var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "            if (this.checked) {\n",
       "                _id_add.push(_id);\n",
       "                _smiles.push($(this).siblings(&quot;.data-SMILES&quot;).first().text());\n",
       "            } else {\n",
       "                _id_del.push(_id);\n",
       "            }\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id_del);\n",
       "    add_selection(&quot;Results&quot;, _id_add, _smiles);\n",
       "});\n",
       "// copy to clipboard\n",
       "$(&quot;#btn-chkbox-copy&quot;).click(function(e) {\n",
       "    navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "});\n",
       "// export smiles\n",
       "$(&quot;#btn-chkbox-dlsmi&quot;).click(function(e) {\n",
       "    SELECTION.download_smi(&quot;selection.smi&quot;);\n",
       "});\n",
       "// export CSV\n",
       "$(&quot;#btn-chkbox-dlcsv&quot;).click(function(e) {\n",
       "    var sep = &quot;\\t&quot;\n",
       "    // same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "                       .map(elm =&gt; elm.classList[1]);\n",
       "    // remove &#x27;data-&#x27;\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // csv content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    for (let [index, smiles] of SELECTION.entries()) {\n",
       "        var data = listObj.items[index].values();\n",
       "        content += index;\n",
       "        columns.forEach((key) =&gt; {\n",
       "            content += sep + data[key];\n",
       "        })\n",
       "        content += &quot;\\n&quot;;\n",
       "    }\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "});\n",
       "// update selection on checkbox click\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(&quot;input:checkbox&quot;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).siblings(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;Results&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;Results&quot;, [_id]);\n",
       "        }\n",
       "    }); \n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;fixedBondLength&quot;: 25, &quot;width&quot;: 300, &quot;height&quot;: 150};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // search bar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        for (var k = 0, kl = listObj.items.length; k &lt; kl; k++) {\n",
       "            var item = listObj.items[k];\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = JSON.parse(mol.get_substruct_match(qmol));\n",
       "                if (results.atoms) {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    smarts_matches[smiles] = results;\n",
       "                    \n",
       "                } else {\n",
       "                    item.found = false;\n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        }\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n",
       "    $(this).addClass(&quot;active&quot;);\n",
       "});\n",
       "$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-SMILES&#x27;, &#x27;data-Name&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;mols2grid-tooltip&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // generate images for the currently displayed molecules\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[smiles];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;300&quot; height=&quot;150&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 300 150&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "    }\n",
       "    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text()\n",
       "        var svg = draw_mol(smiles);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "});\n",
       "    \n",
       "\n",
       "    // trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    // resize iframe to fit content\n",
       "    if (window.frameElement) {\n",
       "        window.parent.fit_height(window.frameElement);\n",
       "    }\n",
       "});\n",
       "    &lt;/script&gt;\n",
       "  &lt;/body&gt;\n",
       "&lt;/html&gt;\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = [g[0] for g in generations]\n",
    "esols = [float(g[1].split('>')[-1]) for g in generations]\n",
    "print(\"\\033[1m\" \"\\t\\t\\tButuruon-inspired molecules with a higher solubility score \")\n",
    "result = pd.DataFrame({\n",
    "    \"SMILES\": [smi] + smiles,\n",
    "    \"Name\": [\"Buturon\"] + len(smiles)*[\"Novel (from RT)\"],\n",
    "    \"ESOL\": [true_esol] + [round(e, 3) for e in esols]\n",
    "})\n",
    "mols2grid.display(\n",
    "    result, tooltip=[\"Name\", \"SMILES\", \"ESOL\"], size=(300,150),\n",
    "    fixedBondLength=25, n_cols=3, width=\"100%\", height=None,\n",
    "    name='Results'\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "71d23e58",
   "metadata": {},
   "source": [
    "### If you want, you can constrain the masking to be on specific atom types only\n",
    "### For example we might want to replace only the Chlorine and Nitrogen atoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "0b379843",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[('CC(C#C)OCCC(=O)NC1=CC=C([NH])C=C1', '<esol>-1.6485'),\n",
       " ('CC(C#C)N(C)C(=O)NC1=CC=C(C)C=C1', '<esol>-2.5757'),\n",
       " ('CC(C#C)C(C)C(=O)NC1=CC=C(N)C=C1', '<esol>-3.0878'),\n",
       " ('CC(C#C)N(C)C(=O)SC1=CC=C(Cl)C=C1', '<esol>-4.0012'),\n",
       " ('CC(C#C)=C(C)C(=O)NC1=CC=C(F)C=C1', '<esol>-2.7141'),\n",
       " ('CC(C#C)(CCC)C=O', '<esol>-3.9735'),\n",
       " ('CC(C#C)C(C)C(=O)NC1=CC=C(C)C=C1', '<esol>-2.5757'),\n",
       " ('CC(C#C)OCCC(=O)OC1=CC=C(F)C=C1', '<esol>-3.0324')]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "target_esol = -3.53\n",
    "config = RegressionTransformerMolecules(\n",
    "    algorithm_version=\"solubility\",\n",
    "    search=\"sample\", # the alternative is 'greedy' but 'sample' is recommended for generative tasks\n",
    "    temperature=2, \n",
    "    tolerance=5, # percentage of tolerated deviation from the desired property value (here -3.53)\n",
    "    sampling_wrapper={\n",
    "        'property_goal': {'<esol>': target_esol}, \n",
    "        'fraction_to_mask': 1.0,\n",
    "        'tokens_to_mask': ['Cl', 'N']\n",
    "    }\n",
    ")\n",
    "esol_generator = RegressionTransformer(\n",
    "    configuration=config, target=smi\n",
    ")\n",
    "generations = list(esol_generator.sample(8))\n",
    "generations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "4078e3ca",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m\t\t\tButuruon-inspired molecules with a higher solubility score \n"
     ]
    },
    {
     "data": {
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       "        obj.style.height = 0;\n",
       "        var height = obj.contentDocument.body.scrollHeight + 18 + 'px';\n",
       "        obj.style.height = height;\n",
       "    }\n",
       "</script>\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "\n",
       "height=\"200\"\n",
       "\n",
       "\n",
       "allow=\"clipboard-write\"\n",
       "\n",
       "srcdoc=\"&lt;html&gt;\n",
       "  &lt;meta charset=&quot;utf-8&quot;&gt;\n",
       "  &lt;head&gt;\n",
       "    &lt;style&gt;\n",
       "    #mols2grid.gridcontainer {\n",
       "    display: block;\n",
       "    padding-left: 1em;\n",
       "    max-width: 912px;\n",
       "    width: 912px;\n",
       "}\n",
       "#mols2grid .cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    max-width: 300px;\n",
       "    width: 300px;\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;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",
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       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2021.9.4/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-Results&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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "      &lt;div class=&quot;d-inline&quot;&gt;\n",
       "        &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n",
       "        &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n",
       "          \n",
       "          &lt;div id=&quot;chkbox-dropdown&quot; class=&quot;dropdown&quot;&gt;\n",
       "    &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;chkboxDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;☑&lt;/button&gt;\n",
       "    &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;checkboxDropdownMenu&quot;&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-all&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-none&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Uncheck all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-invert&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Invert&lt;/button&gt;\n",
       "        &lt;div class=&quot;dropdown-divider&quot;&gt;&lt;/div&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-copy&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Copy to clipboard&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlsmi&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save SMILES&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlcsv&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save CSV&lt;/button&gt;\n",
       "    &lt;/div&gt;\n",
       "&lt;/div&gt;\n",
       "          \n",
       "          &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n",
       "            &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n",
       "              Sort by\n",
       "            &lt;/button&gt;\n",
       "            &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-SMILES&quot;&gt;SMILES&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-ESOL&quot;&gt;ESOL&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",
       "              &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-img&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-Name&#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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 9,\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-img&quot;: null, &quot;mols2grid-id&quot;: 0, &quot;data-ESOL&quot;: -3.9, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Buturon&quot;, &quot;data-mols2grid-id-copy&quot;: 0, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Buturon&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.9&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 1, &quot;data-ESOL&quot;: -1.649, &quot;data-SMILES&quot;: &quot;CC(C#C)OCCC(=O)NC1=CC=C([NH])C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)OCCC(=O)NC1=CC=C([NH])C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -1.649&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 2, &quot;data-ESOL&quot;: -2.576, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)NC1=CC=C(C)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 2, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)NC1=CC=C(C)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.576&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 3, &quot;data-ESOL&quot;: -3.088, &quot;data-SMILES&quot;: &quot;CC(C#C)C(C)C(=O)NC1=CC=C(N)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 3, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)C(C)C(=O)NC1=CC=C(N)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.088&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 4, &quot;data-ESOL&quot;: -4.001, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)SC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 4, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)SC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -4.001&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 5, &quot;data-ESOL&quot;: -2.714, &quot;data-SMILES&quot;: &quot;CC(C#C)=C(C)C(=O)NC1=CC=C(F)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)=C(C)C(=O)NC1=CC=C(F)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.714&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 6, &quot;data-ESOL&quot;: -3.974, &quot;data-SMILES&quot;: &quot;CC(C#C)(CCC)C=O&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 6, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)(CCC)C=O&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.974&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 7, &quot;data-ESOL&quot;: -2.576, &quot;data-SMILES&quot;: &quot;CC(C#C)C(C)C(=O)NC1=CC=C(C)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 7, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)C(C)C(=O)NC1=CC=C(C)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -2.576&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 8, &quot;data-ESOL&quot;: -3.032, &quot;data-SMILES&quot;: &quot;CC(C#C)OCCC(=O)OC1=CC=C(F)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 8, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)OCCC(=O)OC1=CC=C(F)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.032&quot;}]);\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;Results&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i]);\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i]);\n",
       "        };\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &quot;{&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &quot;:&quot; + JSON.stringify(value) + &quot;,&quot;;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content;\n",
       "        content += &quot;}&quot;;\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName) {\n",
       "        var content = &quot;SMILES index\\n&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += value + &quot; &quot; + key + &quot;\\n&quot;;\n",
       "        }\n",
       "        var a = document.createElement(&quot;a&quot;);\n",
       "        var file = new Blob([content], {type: &quot;text/plain&quot;});\n",
       "        a.href = URL.createObjectURL(file);\n",
       "        a.download = fileName;\n",
       "        a.click();\n",
       "        a.remove();\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "var kernel_env = null;\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    kernel_env = &quot;jupyter&quot;;\n",
       "    var kernel = window.parent.IPython.notebook.kernel;\n",
       "    kernel.execute(&#x27;from mols2grid.select import register as _m2g_reg&#x27;)\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        kernel.execute(&quot;_m2g_reg.add_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;,&quot;+JSON.stringify(smiles)+&quot;)&quot;);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        kernel.execute(&quot;_m2g_reg.del_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;)&quot;);\n",
       "    }\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    kernel_env = &quot;colab&quot;;\n",
       "    var kernel = window.parent.google.colab.kernel;\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.add_selection&#x27;,\n",
       "                                                   [grid_id, _id, smiles], {});\n",
       "        })();\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.del_selection&#x27;,\n",
       "                                                   [grid_id, _id], {});\n",
       "        })();\n",
       "    }\n",
       "} else {\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sort_field = &quot;mols2grid-id&quot;;\n",
       "var sort_order = &quot;asc&quot;;\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName];\n",
       "    var y = itemB.values()[options.valueName];\n",
       "    if (typeof x === &quot;number&quot;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y; \n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1;\n",
       "        }\n",
       "    } else {\n",
       "        x = x.toLowerCase();\n",
       "        y = y.toLowerCase();\n",
       "        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.firstChild.checked;\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.firstChild.checked;\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1;\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1;\n",
       "            } else {\n",
       "                return 0;\n",
       "            }\n",
       "        } else {\n",
       "            return -1;\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1;\n",
       "    } else {\n",
       "        return 0;\n",
       "    }\n",
       "}\n",
       "$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n",
       "    var _field = $(this).attr(&quot;data-name&quot;);\n",
       "    if (_field == sort_field) {\n",
       "        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n",
       "        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n",
       "        sort_order = &quot;asc&quot;;\n",
       "        sort_field = _field;\n",
       "        $(this).addClass(&quot;active&quot;);\n",
       "    }\n",
       "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
       "    if (sort_field == &quot;checkbox&quot;) {\n",
       "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
       "    } else {\n",
       "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
       "    }\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.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",
       "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;bottom&#x27;,\n",
       "            trigger: &#x27;click hover&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "// selection modifyers and export options\n",
       "// check all\n",
       "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = true;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "            _smiles.push($($(this).siblings(&quot;.data-SMILES&quot;)[0]).text());\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    add_selection(&quot;Results&quot;, _id, _smiles);\n",
       "});\n",
       "// uncheck all\n",
       "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox:checked&quot;).each(function() {\n",
       "            this.checked = false;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id);\n",
       "});\n",
       "// invert\n",
       "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = !this.checked;\n",
       "            var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "            if (this.checked) {\n",
       "                _id_add.push(_id);\n",
       "                _smiles.push($(this).siblings(&quot;.data-SMILES&quot;).first().text());\n",
       "            } else {\n",
       "                _id_del.push(_id);\n",
       "            }\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id_del);\n",
       "    add_selection(&quot;Results&quot;, _id_add, _smiles);\n",
       "});\n",
       "// copy to clipboard\n",
       "$(&quot;#btn-chkbox-copy&quot;).click(function(e) {\n",
       "    navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "});\n",
       "// export smiles\n",
       "$(&quot;#btn-chkbox-dlsmi&quot;).click(function(e) {\n",
       "    SELECTION.download_smi(&quot;selection.smi&quot;);\n",
       "});\n",
       "// export CSV\n",
       "$(&quot;#btn-chkbox-dlcsv&quot;).click(function(e) {\n",
       "    var sep = &quot;\\t&quot;\n",
       "    // same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "                       .map(elm =&gt; elm.classList[1]);\n",
       "    // remove &#x27;data-&#x27;\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // csv content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    for (let [index, smiles] of SELECTION.entries()) {\n",
       "        var data = listObj.items[index].values();\n",
       "        content += index;\n",
       "        columns.forEach((key) =&gt; {\n",
       "            content += sep + data[key];\n",
       "        })\n",
       "        content += &quot;\\n&quot;;\n",
       "    }\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "});\n",
       "// update selection on checkbox click\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(&quot;input:checkbox&quot;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).siblings(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;Results&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;Results&quot;, [_id]);\n",
       "        }\n",
       "    }); \n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;fixedBondLength&quot;: 25, &quot;width&quot;: 300, &quot;height&quot;: 150};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // search bar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        for (var k = 0, kl = listObj.items.length; k &lt; kl; k++) {\n",
       "            var item = listObj.items[k];\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = JSON.parse(mol.get_substruct_match(qmol));\n",
       "                if (results.atoms) {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    smarts_matches[smiles] = results;\n",
       "                    \n",
       "                } else {\n",
       "                    item.found = false;\n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        }\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n",
       "    $(this).addClass(&quot;active&quot;);\n",
       "});\n",
       "$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-SMILES&#x27;, &#x27;data-Name&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;mols2grid-tooltip&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // generate images for the currently displayed molecules\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[smiles];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;300&quot; height=&quot;150&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 300 150&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "    }\n",
       "    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text()\n",
       "        var svg = draw_mol(smiles);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "});\n",
       "    \n",
       "\n",
       "    // trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    // resize iframe to fit content\n",
       "    if (window.frameElement) {\n",
       "        window.parent.fit_height(window.frameElement);\n",
       "    }\n",
       "});\n",
       "    &lt;/script&gt;\n",
       "  &lt;/body&gt;\n",
       "&lt;/html&gt;\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = [g[0] for g in generations]\n",
    "esols = [float(g[1].split('>')[-1]) for g in generations]\n",
    "print(\"\\033[1m\" \"\\t\\t\\tButuruon-inspired molecules with a higher solubility score \")\n",
    "result = pd.DataFrame({\n",
    "    \"SMILES\": [smi] + smiles,\n",
    "    \"Name\": [\"Buturon\"] + len(smiles)*[\"Novel (from RT)\"],\n",
    "    \"ESOL\": [true_esol] + [round(e, 3) for e in esols]\n",
    "})\n",
    "mols2grid.display(\n",
    "    result, tooltip=[\"Name\", \"SMILES\", \"ESOL\"], size=(300,150),\n",
    "    fixedBondLength=25, n_cols=3, width=\"100%\", height=None,\n",
    "    name='Results'\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fd44be3c",
   "metadata": {},
   "source": [
    "### Or directly tweak the SELFIES and mask specific areas"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "e7e2fdd2",
   "metadata": {},
   "outputs": [],
   "source": [
    "config = RegressionTransformerMolecules(algorithm_version=\"solubility\", search=\"sample\", temperature=2, tolerance=5)\n",
    "target = \"<esol>-3.53|[C][C][Branch1_3][Ring1][C][#C][N][Branch1_3][epsilon][C][C][Branch1_3][epsilon][MASK][MASK][MASK][MASK][C][=C][Branch1_3][epsilon][Cl][C][=C][Ring1][Branch1_2]\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "3596b2aa",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[('CC(C#C)N(C)C(C)[NH]ON1C=C(Cl)C=C1', '<esol>-4.0012'),\n",
       " ('CC(C#C)N(C)C(N)C#CC=C(Cl)C=C', '<esol>-5.2467'),\n",
       " ('CC(C#C)N(C)C(=C)OC(C)(Cl)C=C', '<esol>-5.2467'),\n",
       " ('CC(C#C)N(C)C(O)CBr', '<esol>-5.2467'),\n",
       " ('CC(C#C)N(C)C(=C)N=O', '<esol>-5.2467')]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "esol_generator = RegressionTransformer(\n",
    "    configuration=config, target=target\n",
    ")\n",
    "generations = list(esol_generator.sample(5))\n",
    "generations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "d106d658",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m\t\t\tButuruon-inspired molecules with a higher solubility score \n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<script>\n",
       "    function fit_height(obj) {\n",
       "        obj.style.height = 0;\n",
       "        var height = obj.contentDocument.body.scrollHeight + 18 + 'px';\n",
       "        obj.style.height = height;\n",
       "    }\n",
       "</script>\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "\n",
       "height=\"200\"\n",
       "\n",
       "\n",
       "allow=\"clipboard-write\"\n",
       "\n",
       "srcdoc=\"&lt;html&gt;\n",
       "  &lt;meta charset=&quot;utf-8&quot;&gt;\n",
       "  &lt;head&gt;\n",
       "    &lt;style&gt;\n",
       "    #mols2grid.gridcontainer {\n",
       "    display: block;\n",
       "    padding-left: 1em;\n",
       "    max-width: 912px;\n",
       "    width: 912px;\n",
       "}\n",
       "#mols2grid .cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    max-width: 300px;\n",
       "    width: 300px;\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;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://code.jquery.com/jquery-3.5.1.slim.min.js&quot; integrity=&quot;sha384-DfXdz2htPH0lsSSs5nCTpuj/zy4C+OGpamoFVy38MVBnE+IbbVYUew+OrCXaRkfj&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2021.9.4/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-Results&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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "      &lt;div class=&quot;d-inline&quot;&gt;\n",
       "        &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n",
       "        &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n",
       "          \n",
       "          &lt;div id=&quot;chkbox-dropdown&quot; class=&quot;dropdown&quot;&gt;\n",
       "    &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;chkboxDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;☑&lt;/button&gt;\n",
       "    &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;checkboxDropdownMenu&quot;&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-all&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-none&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Uncheck all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-invert&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Invert&lt;/button&gt;\n",
       "        &lt;div class=&quot;dropdown-divider&quot;&gt;&lt;/div&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-copy&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Copy to clipboard&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlsmi&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save SMILES&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlcsv&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save CSV&lt;/button&gt;\n",
       "    &lt;/div&gt;\n",
       "&lt;/div&gt;\n",
       "          \n",
       "          &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n",
       "            &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n",
       "              Sort by\n",
       "            &lt;/button&gt;\n",
       "            &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-SMILES&quot;&gt;SMILES&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-ESOL&quot;&gt;ESOL&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",
       "              &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-img&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-Name&#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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-ESOL&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 9,\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-img&quot;: null, &quot;mols2grid-id&quot;: 0, &quot;data-ESOL&quot;: -3.9, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Buturon&quot;, &quot;data-mols2grid-id-copy&quot;: 0, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Buturon&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -3.9&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 1, &quot;data-ESOL&quot;: -4.001, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(C)[NH]ON1C=C(Cl)C=C1&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(C)[NH]ON1C=C(Cl)C=C1&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -4.001&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 2, &quot;data-ESOL&quot;: -5.247, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(N)C#CC=C(Cl)C=C&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 2, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(N)C#CC=C(Cl)C=C&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -5.247&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 3, &quot;data-ESOL&quot;: -5.247, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=C)OC(C)(Cl)C=C&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 3, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=C)OC(C)(Cl)C=C&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -5.247&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 4, &quot;data-ESOL&quot;: -5.247, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(O)CBr&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 4, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(O)CBr&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -5.247&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 5, &quot;data-ESOL&quot;: -5.247, &quot;data-SMILES&quot;: &quot;CC(C#C)N(C)C(=C)N=O&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: CC(C#C)N(C)C(=C)N=O&lt;br&gt;&lt;strong&gt;ESOL&lt;/strong&gt;: -5.247&quot;}]);\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;Results&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i]);\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i]);\n",
       "        };\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &quot;{&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &quot;:&quot; + JSON.stringify(value) + &quot;,&quot;;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content;\n",
       "        content += &quot;}&quot;;\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName) {\n",
       "        var content = &quot;SMILES index\\n&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += value + &quot; &quot; + key + &quot;\\n&quot;;\n",
       "        }\n",
       "        var a = document.createElement(&quot;a&quot;);\n",
       "        var file = new Blob([content], {type: &quot;text/plain&quot;});\n",
       "        a.href = URL.createObjectURL(file);\n",
       "        a.download = fileName;\n",
       "        a.click();\n",
       "        a.remove();\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "var kernel_env = null;\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    kernel_env = &quot;jupyter&quot;;\n",
       "    var kernel = window.parent.IPython.notebook.kernel;\n",
       "    kernel.execute(&#x27;from mols2grid.select import register as _m2g_reg&#x27;)\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        kernel.execute(&quot;_m2g_reg.add_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;,&quot;+JSON.stringify(smiles)+&quot;)&quot;);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        kernel.execute(&quot;_m2g_reg.del_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;)&quot;);\n",
       "    }\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    kernel_env = &quot;colab&quot;;\n",
       "    var kernel = window.parent.google.colab.kernel;\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.add_selection&#x27;,\n",
       "                                                   [grid_id, _id, smiles], {});\n",
       "        })();\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.del_selection&#x27;,\n",
       "                                                   [grid_id, _id], {});\n",
       "        })();\n",
       "    }\n",
       "} else {\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sort_field = &quot;mols2grid-id&quot;;\n",
       "var sort_order = &quot;asc&quot;;\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName];\n",
       "    var y = itemB.values()[options.valueName];\n",
       "    if (typeof x === &quot;number&quot;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y; \n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1;\n",
       "        }\n",
       "    } else {\n",
       "        x = x.toLowerCase();\n",
       "        y = y.toLowerCase();\n",
       "        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.firstChild.checked;\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.firstChild.checked;\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1;\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1;\n",
       "            } else {\n",
       "                return 0;\n",
       "            }\n",
       "        } else {\n",
       "            return -1;\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1;\n",
       "    } else {\n",
       "        return 0;\n",
       "    }\n",
       "}\n",
       "$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n",
       "    var _field = $(this).attr(&quot;data-name&quot;);\n",
       "    if (_field == sort_field) {\n",
       "        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n",
       "        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n",
       "        sort_order = &quot;asc&quot;;\n",
       "        sort_field = _field;\n",
       "        $(this).addClass(&quot;active&quot;);\n",
       "    }\n",
       "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
       "    if (sort_field == &quot;checkbox&quot;) {\n",
       "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
       "    } else {\n",
       "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
       "    }\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.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",
       "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;bottom&#x27;,\n",
       "            trigger: &#x27;click hover&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "// selection modifyers and export options\n",
       "// check all\n",
       "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = true;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "            _smiles.push($($(this).siblings(&quot;.data-SMILES&quot;)[0]).text());\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    add_selection(&quot;Results&quot;, _id, _smiles);\n",
       "});\n",
       "// uncheck all\n",
       "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox:checked&quot;).each(function() {\n",
       "            this.checked = false;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id);\n",
       "});\n",
       "// invert\n",
       "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = !this.checked;\n",
       "            var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "            if (this.checked) {\n",
       "                _id_add.push(_id);\n",
       "                _smiles.push($(this).siblings(&quot;.data-SMILES&quot;).first().text());\n",
       "            } else {\n",
       "                _id_del.push(_id);\n",
       "            }\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id_del);\n",
       "    add_selection(&quot;Results&quot;, _id_add, _smiles);\n",
       "});\n",
       "// copy to clipboard\n",
       "$(&quot;#btn-chkbox-copy&quot;).click(function(e) {\n",
       "    navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "});\n",
       "// export smiles\n",
       "$(&quot;#btn-chkbox-dlsmi&quot;).click(function(e) {\n",
       "    SELECTION.download_smi(&quot;selection.smi&quot;);\n",
       "});\n",
       "// export CSV\n",
       "$(&quot;#btn-chkbox-dlcsv&quot;).click(function(e) {\n",
       "    var sep = &quot;\\t&quot;\n",
       "    // same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "                       .map(elm =&gt; elm.classList[1]);\n",
       "    // remove &#x27;data-&#x27;\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // csv content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    for (let [index, smiles] of SELECTION.entries()) {\n",
       "        var data = listObj.items[index].values();\n",
       "        content += index;\n",
       "        columns.forEach((key) =&gt; {\n",
       "            content += sep + data[key];\n",
       "        })\n",
       "        content += &quot;\\n&quot;;\n",
       "    }\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "});\n",
       "// update selection on checkbox click\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(&quot;input:checkbox&quot;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).siblings(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;Results&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;Results&quot;, [_id]);\n",
       "        }\n",
       "    }); \n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;fixedBondLength&quot;: 25, &quot;width&quot;: 300, &quot;height&quot;: 150};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // search bar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        for (var k = 0, kl = listObj.items.length; k &lt; kl; k++) {\n",
       "            var item = listObj.items[k];\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = JSON.parse(mol.get_substruct_match(qmol));\n",
       "                if (results.atoms) {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    smarts_matches[smiles] = results;\n",
       "                    \n",
       "                } else {\n",
       "                    item.found = false;\n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        }\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n",
       "    $(this).addClass(&quot;active&quot;);\n",
       "});\n",
       "$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-SMILES&#x27;, &#x27;data-Name&#x27;, &#x27;data-ESOL&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;mols2grid-tooltip&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // generate images for the currently displayed molecules\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[smiles];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;300&quot; height=&quot;150&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 300 150&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "    }\n",
       "    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text()\n",
       "        var svg = draw_mol(smiles);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "});\n",
       "    \n",
       "\n",
       "    // trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    // resize iframe to fit content\n",
       "    if (window.frameElement) {\n",
       "        window.parent.fit_height(window.frameElement);\n",
       "    }\n",
       "});\n",
       "    &lt;/script&gt;\n",
       "  &lt;/body&gt;\n",
       "&lt;/html&gt;\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = [g[0] for g in generations]\n",
    "esols = [float(g[1].split('>')[-1]) for g in generations]\n",
    "print(\"\\033[1m\" \"\\t\\t\\tButuruon-inspired molecules with a higher solubility score \")\n",
    "result = pd.DataFrame({\n",
    "    \"SMILES\": [smi] + smiles,\n",
    "    \"Name\": [\"Buturon\"] + 5*[\"Novel (from RT)\"],\n",
    "    \"ESOL\": [true_esol] + [round(e, 3) for e in esols]\n",
    "})\n",
    "mols2grid.display(\n",
    "    result, tooltip=[\"Name\", \"SMILES\", \"ESOL\"], size=(300,150),\n",
    "    fixedBondLength=25, n_cols=3, width=\"100%\", height=None,\n",
    "    name='Results'\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3d35a3e8",
   "metadata": {},
   "source": [
    "# Now let's have a look at a multiproperty prediction model!"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "ae9047fb",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RegressionTransformerMolecules pfas\n",
      "RegressionTransformerMolecules logp_and_synthesizability\n",
      "RegressionTransformerMolecules solubility\n",
      "RegressionTransformerMolecules qed\n",
      "RegressionTransformerProteins stability\n"
     ]
    }
   ],
   "source": [
    "# List all available RT algorithms\n",
    "from gt4sd.algorithms.registry import ApplicationsRegistry\n",
    "algorithms = ApplicationsRegistry.list_available()\n",
    "for a in algorithms:\n",
    "    if a['algorithm_name'] == 'RegressionTransformer':\n",
    "        print(a['algorithm_application'], a['algorithm_version'])"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8df0d2b7",
   "metadata": {},
   "source": [
    "#### Let's go with the `logp_and_synthesizability` model\n",
    "#### This captures the partition coefficient (logP) and the SCScore "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "0a8f0a69",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f96516354e0>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Let us try to adapt a known cancer drug, Gefinib\n",
    "gefitinib = 'COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4'\n",
    "Chem.MolFromSmiles(gefitinib)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "9f5c10fc",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "For Gefitinib, the predicted properties are: <logp>7.3782<scs>1.0\n"
     ]
    }
   ],
   "source": [
    "# First let's predict the logP and the SCScore\n",
    "\n",
    "config = RegressionTransformerMolecules(algorithm_version=\"logp_and_synthesizability\", search=\"greedy\")\n",
    "target = f\"<logp>[MASK][MASK][MASK][MASK][MASK]<scs>[MASK][MASK][MASK][MASK][MASK]|{encoder(gefitinib)}\"\n",
    "predictor = RegressionTransformer(configuration=config, target=target)\n",
    "score_str = list(predictor.sample(1))[0]\n",
    "print(f\"For Gefitinib, the predicted properties are: {score_str}\")\n",
    "true_logp = float(score_str.split('>')[1].split('<')[0])\n",
    "true_scs = float(score_str.split('>')[-1])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "8c87868b",
   "metadata": {},
   "outputs": [],
   "source": [
    "config = RegressionTransformerMolecules(\n",
    "    algorithm_version='logp_and_synthesizability', search='sample', tolerance=35,\n",
    "    sampling_wrapper={\n",
    "        'property_goal': {\n",
    "            '<logp>': 6.123,\n",
    "            '<scs>': 1.5\n",
    "        },\n",
    "        'fraction_to_mask': 0.6,\n",
    "        'tokens_to_mask': ['C']\n",
    "    }\n",
    ")\n",
    "model = RegressionTransformer(configuration=config, target=gefitinib)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "b437192c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[('COC1=C(C=C2C(=C1)N=CNC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4',\n",
       "  '<logp>8.6396<scs>1.22'),\n",
       " ('COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCC#N',\n",
       "  '<logp>8.6396<scs>2.27'),\n",
       " ('COC1=C(N=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4',\n",
       "  '<logp>8.8198<scs>1.2'),\n",
       " ('COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4',\n",
       "  '<logp>9.3604<scs>1.6'),\n",
       " ('COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)N4CCOCC4',\n",
       "  '<logp>8.6396<scs>1.6')]"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "generations = list(model.sample(5))\n",
    "generations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "3b1df3f9",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m\t\t\tMultiproperty generation\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<script>\n",
       "    function fit_height(obj) {\n",
       "        obj.style.height = 0;\n",
       "        var height = obj.contentDocument.body.scrollHeight + 18 + 'px';\n",
       "        obj.style.height = height;\n",
       "    }\n",
       "</script>\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "\n",
       "height=\"200\"\n",
       "\n",
       "\n",
       "allow=\"clipboard-write\"\n",
       "\n",
       "srcdoc=\"&lt;html&gt;\n",
       "  &lt;meta charset=&quot;utf-8&quot;&gt;\n",
       "  &lt;head&gt;\n",
       "    &lt;style&gt;\n",
       "    #mols2grid.gridcontainer {\n",
       "    display: block;\n",
       "    padding-left: 1em;\n",
       "    max-width: 912px;\n",
       "    width: 912px;\n",
       "}\n",
       "#mols2grid .cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    max-width: 300px;\n",
       "    width: 300px;\n",
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       "    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",
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       "#mols2grid .cell img, #mols2grid .cell svg {\n",
       "    max-width: 100%;\n",
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       "#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;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://code.jquery.com/jquery-3.5.1.slim.min.js&quot; integrity=&quot;sha384-DfXdz2htPH0lsSSs5nCTpuj/zy4C+OGpamoFVy38MVBnE+IbbVYUew+OrCXaRkfj&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2021.9.4/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-Results&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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-LogP&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SCScore&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "      &lt;div class=&quot;d-inline&quot;&gt;\n",
       "        &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n",
       "        &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n",
       "          \n",
       "          &lt;div id=&quot;chkbox-dropdown&quot; class=&quot;dropdown&quot;&gt;\n",
       "    &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;chkboxDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;☑&lt;/button&gt;\n",
       "    &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;checkboxDropdownMenu&quot;&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-all&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Check all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-none&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Uncheck all&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-invert&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Invert&lt;/button&gt;\n",
       "        &lt;div class=&quot;dropdown-divider&quot;&gt;&lt;/div&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-copy&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Copy to clipboard&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlsmi&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save SMILES&lt;/button&gt;\n",
       "        &lt;button id=&quot;btn-chkbox-dlcsv&quot; class=&quot;dropdown-item&quot; type=&quot;button&quot;&gt;Save CSV&lt;/button&gt;\n",
       "    &lt;/div&gt;\n",
       "&lt;/div&gt;\n",
       "          \n",
       "          &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n",
       "            &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n",
       "              Sort by\n",
       "            &lt;/button&gt;\n",
       "            &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-SMILES&quot;&gt;SMILES&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-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-SCScore&quot;&gt;SCScore&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",
       "              &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-LogP&#x27;, &#x27;data-SCScore&#x27;, &#x27;data-img&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-Name&#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;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-SMILES&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-LogP&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SCScore&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-mols2grid-id-copy&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 9,\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-LogP&quot;: 7.3782, &quot;data-SCScore&quot;: 1.0, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 0, &quot;data-SMILES&quot;: &quot;COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4&quot;, &quot;data-Name&quot;: &quot;Gefitinib&quot;, &quot;data-mols2grid-id-copy&quot;: 0, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Gefitinib&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 7.3782&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 1.0&quot;}, {&quot;data-LogP&quot;: 8.64, &quot;data-SCScore&quot;: 1.22, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 1, &quot;data-SMILES&quot;: &quot;COC1=C(C=C2C(=C1)N=CNC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 1, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(C=C2C(=C1)N=CNC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 8.64&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 1.22&quot;}, {&quot;data-LogP&quot;: 8.64, &quot;data-SCScore&quot;: 2.27, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 2, &quot;data-SMILES&quot;: &quot;COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCC#N&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 2, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCC#N&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 8.64&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 2.27&quot;}, {&quot;data-LogP&quot;: 8.82, &quot;data-SCScore&quot;: 1.2, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 3, &quot;data-SMILES&quot;: &quot;COC1=C(N=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 3, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(N=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 8.82&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 1.2&quot;}, {&quot;data-LogP&quot;: 9.36, &quot;data-SCScore&quot;: 1.6, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 4, &quot;data-SMILES&quot;: &quot;COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 4, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)CCCN4CCOCC4&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 9.36&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 1.6&quot;}, {&quot;data-LogP&quot;: 8.64, &quot;data-SCScore&quot;: 1.6, &quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 5, &quot;data-SMILES&quot;: &quot;COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)N4CCOCC4&quot;, &quot;data-Name&quot;: &quot;Novel (from RT)&quot;, &quot;data-mols2grid-id-copy&quot;: 5, &quot;mols2grid-tooltip&quot;: &quot;&lt;strong&gt;Name&lt;/strong&gt;: Novel (from RT)&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)N4CCOCC4&lt;br&gt;&lt;strong&gt;LogP&lt;/strong&gt;: 8.64&lt;br&gt;&lt;strong&gt;SCScore&lt;/strong&gt;: 1.6&quot;}]);\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;Results&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i]);\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i=0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i]);\n",
       "        };\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &quot;{&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &quot;:&quot; + JSON.stringify(value) + &quot;,&quot;;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content;\n",
       "        content += &quot;}&quot;;\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName) {\n",
       "        var content = &quot;SMILES index\\n&quot;;\n",
       "        for (let [key, value] of this) {\n",
       "            content += value + &quot; &quot; + key + &quot;\\n&quot;;\n",
       "        }\n",
       "        var a = document.createElement(&quot;a&quot;);\n",
       "        var file = new Blob([content], {type: &quot;text/plain&quot;});\n",
       "        a.href = URL.createObjectURL(file);\n",
       "        a.download = fileName;\n",
       "        a.click();\n",
       "        a.remove();\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "var kernel_env = null;\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    kernel_env = &quot;jupyter&quot;;\n",
       "    var kernel = window.parent.IPython.notebook.kernel;\n",
       "    kernel.execute(&#x27;from mols2grid.select import register as _m2g_reg&#x27;)\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        kernel.execute(&quot;_m2g_reg.add_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;,&quot;+JSON.stringify(smiles)+&quot;)&quot;);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        kernel.execute(&quot;_m2g_reg.del_selection(&#x27;&quot;+grid_id+&quot;&#x27;, &quot;+JSON.stringify(_id)+&quot;)&quot;);\n",
       "    }\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    kernel_env = &quot;colab&quot;;\n",
       "    var kernel = window.parent.google.colab.kernel;\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.add_selection&#x27;,\n",
       "                                                   [grid_id, _id, smiles], {});\n",
       "        })();\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "        (async function() {\n",
       "        const result = await kernel.invokeFunction(&#x27;_m2g_reg.del_selection&#x27;,\n",
       "                                                   [grid_id, _id], {});\n",
       "        })();\n",
       "    }\n",
       "} else {\n",
       "    function add_selection(grid_id, _id, smiles) {\n",
       "        SELECTION.multi_set(_id, smiles);\n",
       "    }\n",
       "    function del_selection(grid_id, _id) {\n",
       "        SELECTION.multi_del(_id);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sort_field = &quot;mols2grid-id&quot;;\n",
       "var sort_order = &quot;asc&quot;;\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName];\n",
       "    var y = itemB.values()[options.valueName];\n",
       "    if (typeof x === &quot;number&quot;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y; \n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1;\n",
       "        }\n",
       "    } else {\n",
       "        x = x.toLowerCase();\n",
       "        y = y.toLowerCase();\n",
       "        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.firstChild.checked;\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.firstChild.checked;\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1;\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1;\n",
       "            } else {\n",
       "                return 0;\n",
       "            }\n",
       "        } else {\n",
       "            return -1;\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1;\n",
       "    } else {\n",
       "        return 0;\n",
       "    }\n",
       "}\n",
       "$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n",
       "    var _field = $(this).attr(&quot;data-name&quot;);\n",
       "    if (_field == sort_field) {\n",
       "        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n",
       "        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n",
       "        sort_order = &quot;asc&quot;;\n",
       "        sort_field = _field;\n",
       "        $(this).addClass(&quot;active&quot;);\n",
       "    }\n",
       "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
       "    if (sort_field == &quot;checkbox&quot;) {\n",
       "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
       "    } else {\n",
       "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
       "    }\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.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",
       "        $(&#x27;.mols2grid-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;bottom&#x27;,\n",
       "            trigger: &#x27;click hover&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "// selection modifyers and export options\n",
       "// check all\n",
       "$(&#x27;#btn-chkbox-all&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = true;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "            _smiles.push($($(this).siblings(&quot;.data-SMILES&quot;)[0]).text());\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    add_selection(&quot;Results&quot;, _id, _smiles);\n",
       "});\n",
       "// uncheck all\n",
       "$(&#x27;#btn-chkbox-none&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox:checked&quot;).each(function() {\n",
       "            this.checked = false;\n",
       "            _id.push(parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;)));\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id);\n",
       "});\n",
       "// invert\n",
       "$(&#x27;#btn-chkbox-invert&#x27;).click(function (e) {\n",
       "    var current_page = parseInt($(&quot;li.page-item.active &gt; a&quot;).text());\n",
       "    var n_items = 9;\n",
       "    var last_page = parseInt($(&quot;li.page-item &gt; a&quot;).last().text());\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    for (let i = 0; i &lt; last_page; i++) {\n",
       "        listObj.show(i * n_items + 1, n_items);\n",
       "        $(&quot;input:checkbox&quot;).each(function() {\n",
       "            this.checked = !this.checked;\n",
       "            var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "            if (this.checked) {\n",
       "                _id_add.push(_id);\n",
       "                _smiles.push($(this).siblings(&quot;.data-SMILES&quot;).first().text());\n",
       "            } else {\n",
       "                _id_del.push(_id);\n",
       "            }\n",
       "        });\n",
       "    }\n",
       "    listObj.show((current_page - 1) * n_items + 1, n_items);\n",
       "    del_selection(&quot;Results&quot;, _id_del);\n",
       "    add_selection(&quot;Results&quot;, _id_add, _smiles);\n",
       "});\n",
       "// copy to clipboard\n",
       "$(&quot;#btn-chkbox-copy&quot;).click(function(e) {\n",
       "    navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "});\n",
       "// export smiles\n",
       "$(&quot;#btn-chkbox-dlsmi&quot;).click(function(e) {\n",
       "    SELECTION.download_smi(&quot;selection.smi&quot;);\n",
       "});\n",
       "// export CSV\n",
       "$(&quot;#btn-chkbox-dlcsv&quot;).click(function(e) {\n",
       "    var sep = &quot;\\t&quot;\n",
       "    // same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "                       .map(elm =&gt; elm.classList[1]);\n",
       "    // remove &#x27;data-&#x27;\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // csv content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    for (let [index, smiles] of SELECTION.entries()) {\n",
       "        var data = listObj.items[index].values();\n",
       "        content += index;\n",
       "        columns.forEach((key) =&gt; {\n",
       "            content += sep + data[key];\n",
       "        })\n",
       "        content += &quot;\\n&quot;;\n",
       "    }\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "});\n",
       "// update selection on checkbox click\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(&quot;input:checkbox&quot;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).siblings(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;Results&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;Results&quot;, [_id]);\n",
       "        }\n",
       "    }); \n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;fixedBondLength&quot;: 25, &quot;width&quot;: 300, &quot;height&quot;: 150};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // search bar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        for (var k = 0, kl = listObj.items.length; k &lt; kl; k++) {\n",
       "            var item = listObj.items[k];\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = JSON.parse(mol.get_substruct_match(qmol));\n",
       "                if (results.atoms) {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    smarts_matches[smiles] = results;\n",
       "                    \n",
       "                } else {\n",
       "                    item.found = false;\n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        }\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n",
       "    $(this).addClass(&quot;active&quot;);\n",
       "});\n",
       "$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-SMILES&#x27;, &#x27;data-Name&#x27;, &#x27;data-LogP&#x27;, &#x27;data-SCScore&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;mols2grid-tooltip&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // generate images for the currently displayed molecules\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[smiles];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;300&quot; height=&quot;150&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 300 150&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "    }\n",
       "    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text()\n",
       "        var svg = draw_mol(smiles);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "});\n",
       "    \n",
       "\n",
       "    // trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    // resize iframe to fit content\n",
       "    if (window.frameElement) {\n",
       "        window.parent.fit_height(window.frameElement);\n",
       "    }\n",
       "});\n",
       "    &lt;/script&gt;\n",
       "  &lt;/body&gt;\n",
       "&lt;/html&gt;\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = [g[0] for g in generations]\n",
    "scscores = [float(g[1].split('>')[-1]) for g in generations]\n",
    "logps = [float(g[1].split('>')[1].split('<')[0]) for g in generations]\n",
    "\n",
    "print(\"\\033[1m\" \"\\t\\t\\tMultiproperty generation\")\n",
    "result = pd.DataFrame({\n",
    "    \"SMILES\": [gefitinib] + smiles,\n",
    "    \"Name\": [\"Gefitinib\"] + len(smiles)*[\"Novel (from RT)\"],\n",
    "    \"LogP\": [true_logp] + [round(e, 3) for e in logps],\n",
    "    \"SCScore\": [true_scs] + [round(e, 3) for e in scscores]\n",
    "})\n",
    "mols2grid.display(\n",
    "    result, tooltip=[\"Name\", \"SMILES\", \"LogP\", 'SCScore'], size=(300,150),\n",
    "    fixedBondLength=25, n_cols=3, width=\"100%\", height=None,\n",
    "    name='Results'\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b671a069",
   "metadata": {},
   "source": [
    "\n",
    "# \n",
    "# \n",
    "# \n",
    "#  Example on peptide design"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "416e7b93",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "This peptide has a predicted stability of 0.2\n"
     ]
    }
   ],
   "source": [
    "target = 'GSQEVNSNASPEEAEIARKAGATTWTEKGNKWEIRI'\n",
    "\n",
    "# Predict property\n",
    "config = RegressionTransformerProteins(\n",
    "    algorithm_version='stability', search='greedy'\n",
    ")\n",
    "model = RegressionTransformer(\n",
    "    configuration=config, target=f\"<stab>[MASK][MASK][MASK][MASK][MASK]|{target}\"\n",
    ")\n",
    "prediction = list(model.sample(1))[0]\n",
    "print(f\"This peptide has a predicted stability of {prediction.split('>')[-1]}\")\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "75b7f46e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[('GSQEAESEASPEESEIAYKAGSTAWRRKGAKWEKRI', '<stab>0.09'),\n",
       " ('GSQEDRSSASPEEGEIANKAGETNWEWKGRKWEHRI', '<stab>0.035'),\n",
       " ('GSQEWTSNASPEETEIANKAGRTDWRKKGWKWEYRI', '<stab>0.09'),\n",
       " ('GSQESTSHASPEEAEIAKKAGRTEWQEKGLKWESRI', '<stab>0.145'),\n",
       " ('GSQETKSRASPEEEEIARKAGTTWWTKKGPKWENRI', '<stab>0.09'),\n",
       " ('GSQEGQSTASPEEAEIAEKAGITRWRYKGYKWEKRI', '<stab>0.2'),\n",
       " ('GSQEKKSYASPEEREIARKAGNTIWTRKGDKWEIRI', '<stab>0.2'),\n",
       " ('GSQELRSYASPEEREIAEKAGETKWDTKGEKWEQRI', '<stab>0.2'),\n",
       " ('GSQEIRSHASPEEEEIAKKAGETTWNTKGDKWESRI', '<stab>0.365')]"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Decorate the seed\n",
    "config = RegressionTransformerProteins(\n",
    "    algorithm_version='stability', search='sample', tolerance=15,\n",
    "    sampling_wrapper={\n",
    "        'property_goal': {\n",
    "            '<stab>': 1.123\n",
    "        },\n",
    "        'fraction_to_mask': 0.3\n",
    "    }\n",
    ")\n",
    "model = RegressionTransformer(\n",
    "    configuration=config, target=target\n",
    ")\n",
    "\n",
    "\n",
    "generations = list(model.sample(9))\n",
    "generations"
   ]
  }
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