session-four/session-four-project-solutions.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# **Python for Data Science Practice Session 4: Biochemistry**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# **Processing bioactivity data for ML**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Background"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**EGRF** is the **target** of an **anticancer** targeted therapy drug: **Tagrisso (Osimertinib)**. It was the seventh best-selling drug of 2020 with **$3.19 billion** in sales, and is used to treat non-small cell lung cancers where there is a specific mutation in the **EGRF** protein."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "<center><img src=\"./biochem_images/carcinoma.gif\" width=\"300\" align=\"center\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "                              Image above: Cell micrograph of a squamos Nonsmall-cell lung carcinoma\n",
    "                                        Image below: Astrazeneca's Tagrisso in pill form"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "<table><tr>\n",
    "<td> <img src=\"./biochem_images/tagrisso.jpg\" alt=\"Tagrisso pill\" style=\"width: 250px;\"/> </td>\n",
    "<td> <img src=\"./biochem_images/az_logo.png\" alt=\"AZ Logo\" style=\"width: 250px;\"/> </td>\n",
    "</tr></table>"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Links: -\n",
    "\n",
    "https://www.fiercepharma.com/special-report/tagrisso-top-10-drugs-by-sales-increase-2020\n",
    "\n",
    "https://en.wikipedia.org/wiki/Osimertinib"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Introduction"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This notebook will be focusing on the Epidermal Growth Factor Receptor (**EGRF**). We will be pre-processing activity data from the ChEMBL database."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We will first import pandas and the ChEMBL web service package"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "#import pandas and the ChEMBL package\n",
    "import pandas as pd\n",
    "from chembl_webresource_client.new_client import new_client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {
    "jupyter": {
     "outputs_hidden": true
    },
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "#For google colab users\n",
    "#!pip install kora\n",
    "#import kora.install.rdkit"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Import the RDKit module \n",
    "import rdkit"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Links for help with installing RDKit:-\n",
    "\n",
    "https://www.rdkit.org/docs/Install.html\n",
    "\n",
    "https://depth-first.com/articles/2020/08/17/getting-started-rdkit-and-jupyter/"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Importing ChEMBL data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "ChEMBL is a large database containing drug-like compounds and their activities. \n",
    "\n",
    "We will be importing the data using the web client's search function."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Run the cell below**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>cross_references</th>\n",
       "      <th>organism</th>\n",
       "      <th>pref_name</th>\n",
       "      <th>score</th>\n",
       "      <th>species_group_flag</th>\n",
       "      <th>target_chembl_id</th>\n",
       "      <th>target_components</th>\n",
       "      <th>target_type</th>\n",
       "      <th>tax_id</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>[{'xref_id': 'Q01279', 'xref_name': None, 'xre...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>16.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3608</td>\n",
       "      <td>[{'accession': 'Q01279', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>10090</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>EGFR/PPP1CA</td>\n",
       "      <td>16.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4523747</td>\n",
       "      <td>[{'accession': 'P00533', 'component_descriptio...</td>\n",
       "      <td>PROTEIN-PROTEIN INTERACTION</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>VHL/EGFR</td>\n",
       "      <td>16.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4523998</td>\n",
       "      <td>[{'accession': 'P00533', 'component_descriptio...</td>\n",
       "      <td>PROTEIN-PROTEIN INTERACTION</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>[{'xref_id': 'P00533', 'xref_name': None, 'xre...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>12.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL203</td>\n",
       "      <td>[{'accession': 'P00533', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Protein cereblon/Epidermal growth factor receptor</td>\n",
       "      <td>11.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4523680</td>\n",
       "      <td>[{'accession': 'P00533', 'component_descriptio...</td>\n",
       "      <td>PROTEIN-PROTEIN INTERACTION</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>MER intracellular domain/EGFR extracellular do...</td>\n",
       "      <td>9.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3137284</td>\n",
       "      <td>[{'accession': 'P00533', 'component_descriptio...</td>\n",
       "      <td>CHIMERIC PROTEIN</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor and ErbB2 (HE...</td>\n",
       "      <td>7.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2111431</td>\n",
       "      <td>[{'accession': 'P04626', 'component_descriptio...</td>\n",
       "      <td>PROTEIN FAMILY</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor</td>\n",
       "      <td>4.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2363049</td>\n",
       "      <td>[{'accession': 'P04626', 'component_descriptio...</td>\n",
       "      <td>PROTEIN FAMILY</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                    cross_references      organism  \\\n",
       "0  [{'xref_id': 'Q01279', 'xref_name': None, 'xre...  Mus musculus   \n",
       "1                                                 []  Homo sapiens   \n",
       "2                                                 []  Homo sapiens   \n",
       "3  [{'xref_id': 'P00533', 'xref_name': None, 'xre...  Homo sapiens   \n",
       "4                                                 []  Homo sapiens   \n",
       "5                                                 []  Homo sapiens   \n",
       "6                                                 []  Homo sapiens   \n",
       "7                                                 []  Homo sapiens   \n",
       "\n",
       "                                           pref_name  score  \\\n",
       "0             Epidermal growth factor receptor erbB1   16.0   \n",
       "1                                        EGFR/PPP1CA   16.0   \n",
       "2                                           VHL/EGFR   16.0   \n",
       "3             Epidermal growth factor receptor erbB1   12.0   \n",
       "4  Protein cereblon/Epidermal growth factor receptor   11.0   \n",
       "5  MER intracellular domain/EGFR extracellular do...    9.0   \n",
       "6  Epidermal growth factor receptor and ErbB2 (HE...    7.0   \n",
       "7                   Epidermal growth factor receptor    4.0   \n",
       "\n",
       "   species_group_flag target_chembl_id  \\\n",
       "0               False       CHEMBL3608   \n",
       "1               False    CHEMBL4523747   \n",
       "2               False    CHEMBL4523998   \n",
       "3               False        CHEMBL203   \n",
       "4               False    CHEMBL4523680   \n",
       "5               False    CHEMBL3137284   \n",
       "6               False    CHEMBL2111431   \n",
       "7               False    CHEMBL2363049   \n",
       "\n",
       "                                   target_components  \\\n",
       "0  [{'accession': 'Q01279', 'component_descriptio...   \n",
       "1  [{'accession': 'P00533', 'component_descriptio...   \n",
       "2  [{'accession': 'P00533', 'component_descriptio...   \n",
       "3  [{'accession': 'P00533', 'component_descriptio...   \n",
       "4  [{'accession': 'P00533', 'component_descriptio...   \n",
       "5  [{'accession': 'P00533', 'component_descriptio...   \n",
       "6  [{'accession': 'P04626', 'component_descriptio...   \n",
       "7  [{'accession': 'P04626', 'component_descriptio...   \n",
       "\n",
       "                   target_type  tax_id  \n",
       "0               SINGLE PROTEIN   10090  \n",
       "1  PROTEIN-PROTEIN INTERACTION    9606  \n",
       "2  PROTEIN-PROTEIN INTERACTION    9606  \n",
       "3               SINGLE PROTEIN    9606  \n",
       "4  PROTEIN-PROTEIN INTERACTION    9606  \n",
       "5             CHIMERIC PROTEIN    9606  \n",
       "6               PROTEIN FAMILY    9606  \n",
       "7               PROTEIN FAMILY    9606  "
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Search ChEMBL for the 'egfr' target - A growth factor receptor\n",
    "#This will collate all possible results - we combine these into a pandas dataframe\n",
    "target = new_client.target\n",
    "target_query = target.search('egfr')\n",
    "targets = pd.DataFrame.from_dict(target_query)\n",
    "targets"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Select `CHEMBL3608` using it's index in the code below**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CHEMBL3608'"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#In this particular case CHEMBL3608 is the target we will use - index 0\n",
    "select_target = targets.target_chembl_id[0]\n",
    "select_target"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Link to target: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3608/"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Getting Activity data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Understaning the data you're working with is essential in order to draw meaningful conclusions from it. In the drug-discovery process **bioactivity** is an important property that can be determined experimentally."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**An important measure of bioactivity:-**\n",
    "\n",
    "**IC50:** A lower value suggests a higher potency - the amount required to inhibit biological processes by 50%.\n",
    "\n",
    "Therefore, we are looking for lower IC50 values, and this is good enough for now, however it isn't the complete picture of what constitutes an effective drug."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We will first import the activity data from our selected target and select only rows using the IC50 activity type."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Run the cell below.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Importing activity data\n",
    "activity = new_client.activity\n",
    "res = activity.filter(target_chembl_id = select_target).filter(standard_type=\"IC50\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a new dataframe from the filtered results dictionary `res` using `.Dataframe.from_dict()` and call this `df`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Creating a new dataframe from the filtered results\n",
    "df = pd.DataFrame.from_dict(res)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Display the bottom 5 rows of the new dataframe `df`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>assay_variant_accession</th>\n",
       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
       "      <th>target_organism</th>\n",
       "      <th>target_pref_name</th>\n",
       "      <th>target_tax_id</th>\n",
       "      <th>text_value</th>\n",
       "      <th>toid</th>\n",
       "      <th>type</th>\n",
       "      <th>units</th>\n",
       "      <th>uo_units</th>\n",
       "      <th>upper_value</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>Not Determined</td>\n",
       "      <td>18923658</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>None</td>\n",
       "      <td>18923668</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>1100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>None</td>\n",
       "      <td>18923669</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>1300.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>None</td>\n",
       "      <td>18923670</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>700.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>Not Determined</td>\n",
       "      <td>18923671</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "66   Not Determined     18923658                  []   CHEMBL4324124   \n",
       "67             None     18923668                  []   CHEMBL4324124   \n",
       "68             None     18923669                  []   CHEMBL4324124   \n",
       "69             None     18923670                  []   CHEMBL4324124   \n",
       "70   Not Determined     18923671                  []   CHEMBL4324124   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "66  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "67  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "68  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "69  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "70  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "\n",
       "   assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "66                    None                   None  BAO_0000190  BAO_0000219   \n",
       "67                    None                   None  BAO_0000190  BAO_0000219   \n",
       "68                    None                   None  BAO_0000190  BAO_0000219   \n",
       "69                    None                   None  BAO_0000190  BAO_0000219   \n",
       "70                    None                   None  BAO_0000190  BAO_0000219   \n",
       "\n",
       "    ... target_organism                        target_pref_name target_tax_id  \\\n",
       "66  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "67  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "68  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "69  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "70  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "\n",
       "   text_value  toid  type  units    uo_units upper_value   value  \n",
       "66       None  None  IC50   None        None        None    None  \n",
       "67       None  None  IC50     nM  UO_0000065        None  1100.0  \n",
       "68       None  None  IC50     nM  UO_0000065        None  1300.0  \n",
       "69       None  None  IC50     nM  UO_0000065        None   700.0  \n",
       "70       None  None  IC50   None        None        None    None  \n",
       "\n",
       "[5 rows x 45 columns]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Display the 5 bottom rows of the new dataframe\n",
    "df.tail(5)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Display all the column names in the `df`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Index(['activity_comment', 'activity_id', 'activity_properties',\n",
       "       'assay_chembl_id', 'assay_description', 'assay_type',\n",
       "       'assay_variant_accession', 'assay_variant_mutation', 'bao_endpoint',\n",
       "       'bao_format', 'bao_label', 'canonical_smiles', 'data_validity_comment',\n",
       "       'data_validity_description', 'document_chembl_id', 'document_journal',\n",
       "       'document_year', 'ligand_efficiency', 'molecule_chembl_id',\n",
       "       'molecule_pref_name', 'parent_molecule_chembl_id', 'pchembl_value',\n",
       "       'potential_duplicate', 'qudt_units', 'record_id', 'relation', 'src_id',\n",
       "       'standard_flag', 'standard_relation', 'standard_text_value',\n",
       "       'standard_type', 'standard_units', 'standard_upper_value',\n",
       "       'standard_value', 'target_chembl_id', 'target_organism',\n",
       "       'target_pref_name', 'target_tax_id', 'text_value', 'toid', 'type',\n",
       "       'units', 'uo_units', 'upper_value', 'value'],\n",
       "      dtype='object')"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Not all column names are visible in the dataframe preview\n",
    "#Use this as a reference\n",
    "df.columns"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Using the `.shape` function, determine the number of columns in the data.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "71"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Determine the number of rows in `df`\n",
    "df.shape[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Determine the number of missing activites in the data using the `.iloc[]`, `.isna`, and `.mean()` functions on the `standard_value` column of the `df` dataset.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** This was covered in the teaching session as identifying the proportion of missing values, you will need to additionally multiplly the result by the number of rows in `df`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "3"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Determine the proportion of missing values in the standard_value column and pront the result\n",
    "missing_activities = (df.iloc[:,-12].isna().mean())*71\n",
    "int(missing_activities)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Identify the compounds with no activity data using the `.loc` function on the `activity_comment` column.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** If you are unsure what to filter for, use the `.unique()` function to determine contents of the column. In this case we should select for `\"Not Determined\"`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>Not Determined</td>\n",
       "      <td>CHEMBL184685</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>Not Determined</td>\n",
       "      <td>CHEMBL4591327</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>Not Determined</td>\n",
       "      <td>CHEMBL4444231</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment molecule_chembl_id\n",
       "47   Not Determined       CHEMBL184685\n",
       "66   Not Determined      CHEMBL4591327\n",
       "70   Not Determined      CHEMBL4444231"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Identify compounds with no activity data\n",
    "#Display activity comment and molecule ID\n",
    "missing_val = df.loc[df['activity_comment'] == 'Not Determined']\n",
    "missing_val_clean = missing_val[['activity_comment', 'molecule_chembl_id']]\n",
    "missing_val_clean"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([None, 'Not Determined'], dtype=object)"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#How one might check their answers\n",
    "df.activity_comment.unique()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['uM', 'nM', 'ug ml-1', None], dtype=object)"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Determining what units are used for activity in our current dataset.\n",
    "df.units.unique()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Cleaning"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Missing Values"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "There are many ways of dealing with missing values, however in the case of the missing IC50 values in `df`, 2 of the compounds have IC50 values in a separate dataset `CHEMBL203`. This is also the 4th result in our initial target search."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CHEMBL203'"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Selecting the CHEMBL203 target - index 3\n",
    "select_target_2 = targets.target_chembl_id[3]\n",
    "select_target_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Using the `filter` function select the molecule `CHEMBL4444231` and assign results to variable name `res_2`.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Note:** Just filtering by molecule name will yield 2 results, the IC50 value you are after is around 2000-3000. We will select for this compund by filtering by an additional column which will isolate the desired compound."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** The code required to do this is very similar to the code we used to import activity data earlier."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Filter for one of the target compunds\n",
    "res_2 = activity.filter(target_chembl_id = select_target_2).filter(molecule_chembl_id=\"CHEMBL4444231\",assay_variant_accession='P00533')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a new dataframe, `df_2` from `res_2` using `pd.Dataframe.from_dict()`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Create new dataframe from filter results\n",
    "df_2 = pd.DataFrame.from_dict(res_2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>assay_variant_accession</th>\n",
       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
       "      <th>target_organism</th>\n",
       "      <th>target_pref_name</th>\n",
       "      <th>target_tax_id</th>\n",
       "      <th>text_value</th>\n",
       "      <th>toid</th>\n",
       "      <th>type</th>\n",
       "      <th>units</th>\n",
       "      <th>uo_units</th>\n",
       "      <th>upper_value</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>18923698</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324121</td>\n",
       "      <td>Inhibition of GST-fusion tagged EGFR L858R/T79...</td>\n",
       "      <td>B</td>\n",
       "      <td>P00533</td>\n",
       "      <td>L858R,T790M,C797S</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>2700.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0             None     18923698                  []   CHEMBL4324121   \n",
       "\n",
       "                                   assay_description assay_type  \\\n",
       "0  Inhibition of GST-fusion tagged EGFR L858R/T79...          B   \n",
       "\n",
       "  assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                  P00533      L858R,T790M,C797S  BAO_0000190  BAO_0000219   \n",
       "\n",
       "   ... target_organism                        target_pref_name target_tax_id  \\\n",
       "0  ...    Homo sapiens  Epidermal growth factor receptor erbB1          9606   \n",
       "\n",
       "  text_value  toid  type  units    uo_units upper_value   value  \n",
       "0       None  None  IC50     nM  UO_0000065        None  2700.0  \n",
       "\n",
       "[1 rows x 45 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Show contents\n",
    "df_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Using the `filter` function select the molecule `CHEMBL4591327` and assign results to variable name `res_3`.** "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Filter for one of the target compunds\n",
    "res_3 = activity.filter(target_chembl_id = select_target_2).filter(molecule_chembl_id=\"CHEMBL4591327\", assay_variant_accession ='P00533')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a new dataframe, `df_3` from `res_3` using `pd.Dataframe.from_dict()`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Create new dataframe from filter results\n",
    "df_3 = pd.DataFrame.from_dict(res_3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>assay_variant_accession</th>\n",
       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
       "      <th>target_organism</th>\n",
       "      <th>target_pref_name</th>\n",
       "      <th>target_tax_id</th>\n",
       "      <th>text_value</th>\n",
       "      <th>toid</th>\n",
       "      <th>type</th>\n",
       "      <th>units</th>\n",
       "      <th>uo_units</th>\n",
       "      <th>upper_value</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>18923697</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324121</td>\n",
       "      <td>Inhibition of GST-fusion tagged EGFR L858R/T79...</td>\n",
       "      <td>B</td>\n",
       "      <td>P00533</td>\n",
       "      <td>L858R,T790M,C797S</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>2100.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0             None     18923697                  []   CHEMBL4324121   \n",
       "\n",
       "                                   assay_description assay_type  \\\n",
       "0  Inhibition of GST-fusion tagged EGFR L858R/T79...          B   \n",
       "\n",
       "  assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                  P00533      L858R,T790M,C797S  BAO_0000190  BAO_0000219   \n",
       "\n",
       "   ... target_organism                        target_pref_name target_tax_id  \\\n",
       "0  ...    Homo sapiens  Epidermal growth factor receptor erbB1          9606   \n",
       "\n",
       "  text_value  toid  type  units    uo_units upper_value   value  \n",
       "0       None  None  IC50     nM  UO_0000065        None  2100.0  \n",
       "\n",
       "[1 rows x 45 columns]"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Show contents\n",
    "df_3"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The same cannot be done with `CHEMBL184685` as the activity data is not present in this dataset either."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Remove the compunds with missing bioactivity data from `df` using the `.drop()` function.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** You will need to use the indexes found earlier"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Removing the columns with no activities\n",
    "df_1 = df.drop(index=[47,66,70])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can double-check that this has been done correctly..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "Empty DataFrame\n",
       "Columns: [activity_comment, molecule_chembl_id]\n",
       "Index: []"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Running the same code as before to double check the rows have been deleted \n",
    "#There should be an empty table\n",
    "missing_val_2 = df_1.loc[df['activity_comment'] == 'Not Determined']\n",
    "missing_val_clean_2 = missing_val_2[['activity_comment', 'molecule_chembl_id']]\n",
    "missing_val_clean_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Combining Datasets"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We would like to combine `df_1`, `df_2`, and `df_3` to complete our dataset."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**In the cell below, print the shapes of all 3 datasets. What method of comnbination might we use?**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(68, 45) (1, 45) (1, 45)\n"
     ]
    }
   ],
   "source": [
    "#Print the \n",
    "print(df_1.shape, df_2.shape, df_3.shape)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "As all dataframes have the same number of columns (45) so they can all be combined using only **concatenation**. "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Combine `df_1`, `df_2`, and `df_3` into a new dataframe called `df_full` using an appropriate combination method**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>assay_variant_accession</th>\n",
       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
       "      <th>target_organism</th>\n",
       "      <th>target_pref_name</th>\n",
       "      <th>target_tax_id</th>\n",
       "      <th>text_value</th>\n",
       "      <th>toid</th>\n",
       "      <th>type</th>\n",
       "      <th>units</th>\n",
       "      <th>uo_units</th>\n",
       "      <th>upper_value</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>110221</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL675511</td>\n",
       "      <td>Inhibition of epidermal growth factor receptor...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>None</td>\n",
       "      <td>113118</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL675511</td>\n",
       "      <td>Inhibition of epidermal growth factor receptor...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>None</td>\n",
       "      <td>119387</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL675511</td>\n",
       "      <td>Inhibition of epidermal growth factor receptor...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>None</td>\n",
       "      <td>133319</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL675511</td>\n",
       "      <td>Inhibition of epidermal growth factor receptor...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>None</td>\n",
       "      <td>193384</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL675513</td>\n",
       "      <td>Inhibition of epidermal growth factor receptor...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>None</td>\n",
       "      <td>18923668</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>1100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>None</td>\n",
       "      <td>18923669</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>1300.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>None</td>\n",
       "      <td>18923670</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324124</td>\n",
       "      <td>Inhibition of wild type EGFR in mouse BAF3 cel...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>10090</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>700.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>18923698</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324121</td>\n",
       "      <td>Inhibition of GST-fusion tagged EGFR L858R/T79...</td>\n",
       "      <td>B</td>\n",
       "      <td>P00533</td>\n",
       "      <td>L858R,T790M,C797S</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>2700.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>18923697</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4324121</td>\n",
       "      <td>Inhibition of GST-fusion tagged EGFR L858R/T79...</td>\n",
       "      <td>B</td>\n",
       "      <td>P00533</td>\n",
       "      <td>L858R,T790M,C797S</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000219</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Epidermal growth factor receptor erbB1</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>nM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>2100.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>70 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0              None       110221                  []    CHEMBL675511   \n",
       "1              None       113118                  []    CHEMBL675511   \n",
       "2              None       119387                  []    CHEMBL675511   \n",
       "3              None       133319                  []    CHEMBL675511   \n",
       "4              None       193384                  []    CHEMBL675513   \n",
       "..              ...          ...                 ...             ...   \n",
       "67             None     18923668                  []   CHEMBL4324124   \n",
       "68             None     18923669                  []   CHEMBL4324124   \n",
       "69             None     18923670                  []   CHEMBL4324124   \n",
       "0              None     18923698                  []   CHEMBL4324121   \n",
       "0              None     18923697                  []   CHEMBL4324121   \n",
       "\n",
       "                                    assay_description assay_type  \\\n",
       "0   Inhibition of epidermal growth factor receptor...          B   \n",
       "1   Inhibition of epidermal growth factor receptor...          B   \n",
       "2   Inhibition of epidermal growth factor receptor...          B   \n",
       "3   Inhibition of epidermal growth factor receptor...          B   \n",
       "4   Inhibition of epidermal growth factor receptor...          B   \n",
       "..                                                ...        ...   \n",
       "67  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "68  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "69  Inhibition of wild type EGFR in mouse BAF3 cel...          B   \n",
       "0   Inhibition of GST-fusion tagged EGFR L858R/T79...          B   \n",
       "0   Inhibition of GST-fusion tagged EGFR L858R/T79...          B   \n",
       "\n",
       "   assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                     None                   None  BAO_0000190  BAO_0000357   \n",
       "1                     None                   None  BAO_0000190  BAO_0000357   \n",
       "2                     None                   None  BAO_0000190  BAO_0000357   \n",
       "3                     None                   None  BAO_0000190  BAO_0000357   \n",
       "4                     None                   None  BAO_0000190  BAO_0000357   \n",
       "..                     ...                    ...          ...          ...   \n",
       "67                    None                   None  BAO_0000190  BAO_0000219   \n",
       "68                    None                   None  BAO_0000190  BAO_0000219   \n",
       "69                    None                   None  BAO_0000190  BAO_0000219   \n",
       "0                   P00533      L858R,T790M,C797S  BAO_0000190  BAO_0000219   \n",
       "0                   P00533      L858R,T790M,C797S  BAO_0000190  BAO_0000219   \n",
       "\n",
       "    ... target_organism                        target_pref_name target_tax_id  \\\n",
       "0   ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "1   ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "2   ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "3   ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "4   ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "..  ...             ...                                     ...           ...   \n",
       "67  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "68  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "69  ...    Mus musculus  Epidermal growth factor receptor erbB1         10090   \n",
       "0   ...    Homo sapiens  Epidermal growth factor receptor erbB1          9606   \n",
       "0   ...    Homo sapiens  Epidermal growth factor receptor erbB1          9606   \n",
       "\n",
       "   text_value  toid  type  units    uo_units upper_value   value  \n",
       "0        None  None  IC50     uM  UO_0000065        None   100.0  \n",
       "1        None  None  IC50     uM  UO_0000065        None   100.0  \n",
       "2        None  None  IC50     uM  UO_0000065        None   100.0  \n",
       "3        None  None  IC50     uM  UO_0000065        None    25.0  \n",
       "4        None  None  IC50     uM  UO_0000065        None    0.07  \n",
       "..        ...   ...   ...    ...         ...         ...     ...  \n",
       "67       None  None  IC50     nM  UO_0000065        None  1100.0  \n",
       "68       None  None  IC50     nM  UO_0000065        None  1300.0  \n",
       "69       None  None  IC50     nM  UO_0000065        None   700.0  \n",
       "0        None  None  IC50     nM  UO_0000065        None  2700.0  \n",
       "0        None  None  IC50     nM  UO_0000065        None  2100.0  \n",
       "\n",
       "[70 rows x 45 columns]"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Create a list containing dataframes to be combined\n",
    "#Concatenate and rename new dataframe\n",
    "frames = [df_1,df_2, df_3]\n",
    "df_full = pd.concat(frames)\n",
    "df_full"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a list with the columns: `'molecule_chembl_id'`, `'canonical_smiles'`, and`'standard_value'`. Assign this new dataset to a new variable `df_condensed`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Create a new dataframe only containing the columns: 'molecule_chembl_id', 'canonical_smiles', and'standard_value'\n",
    "selection = ['molecule_chembl_id', 'canonical_smiles', 'standard_value']\n",
    "df_condensed = df_full[selection]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**At this point the indexes will be muddled up. The code below should resolve this.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>standard_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL292323</td>\n",
       "      <td>COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4cccc...</td>\n",
       "      <td>100000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL304414</td>\n",
       "      <td>Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)N...</td>\n",
       "      <td>100000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL62176</td>\n",
       "      <td>CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21</td>\n",
       "      <td>100000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL62701</td>\n",
       "      <td>Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)N...</td>\n",
       "      <td>25000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL137617</td>\n",
       "      <td>C/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1</td>\n",
       "      <td>70.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>CHEMBL4562138</td>\n",
       "      <td>Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C...</td>\n",
       "      <td>1100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>CHEMBL4519157</td>\n",
       "      <td>O=C1/N=C2\\Nc3ccccc3N2CCCCCOc2ccccc2-c2cc1ccn2</td>\n",
       "      <td>1300.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>CHEMBL4532034</td>\n",
       "      <td>COc1ccncc1-c1cc(C(=O)/N=c2\\[nH]c3ccccc3n2CC(C)...</td>\n",
       "      <td>700.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>CHEMBL4444231</td>\n",
       "      <td>CC(C)(O)Cn1/c(=N/C(=O)c2cccc(-c3cccnc3)c2)[nH]...</td>\n",
       "      <td>2700.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>CHEMBL4591327</td>\n",
       "      <td>CC(C)(O)Cn1/c(=N/C(=O)c2cc(F)cc(-c3cccnc3)c2)[...</td>\n",
       "      <td>2100.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>70 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   molecule_chembl_id                                   canonical_smiles  \\\n",
       "0        CHEMBL292323  COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4cccc...   \n",
       "1        CHEMBL304414  Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)N...   \n",
       "2         CHEMBL62176                 CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21   \n",
       "3         CHEMBL62701  Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)N...   \n",
       "4        CHEMBL137617               C/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1   \n",
       "..                ...                                                ...   \n",
       "65      CHEMBL4562138  Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C...   \n",
       "66      CHEMBL4519157      O=C1/N=C2\\Nc3ccccc3N2CCCCCOc2ccccc2-c2cc1ccn2   \n",
       "67      CHEMBL4532034  COc1ccncc1-c1cc(C(=O)/N=c2\\[nH]c3ccccc3n2CC(C)...   \n",
       "68      CHEMBL4444231  CC(C)(O)Cn1/c(=N/C(=O)c2cccc(-c3cccnc3)c2)[nH]...   \n",
       "69      CHEMBL4591327  CC(C)(O)Cn1/c(=N/C(=O)c2cc(F)cc(-c3cccnc3)c2)[...   \n",
       "\n",
       "   standard_value  \n",
       "0        100000.0  \n",
       "1        100000.0  \n",
       "2        100000.0  \n",
       "3         25000.0  \n",
       "4            70.0  \n",
       "..            ...  \n",
       "65         1100.0  \n",
       "66         1300.0  \n",
       "67          700.0  \n",
       "68         2700.0  \n",
       "69         2100.0  \n",
       "\n",
       "[70 rows x 3 columns]"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#The code below should reset the index values\n",
    "df_condensed = df_condensed.reset_index(drop=True)\n",
    "df_condensed"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Creating a new column"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Use hot encoding to select for active columns"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Use random samples to verigy cleanliness"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Create a new column for bioactivity class\n",
    "#Looping through standard values and classifying them accordingly\n",
    "bioactivity_class = []\n",
    "for i in df_condensed.standard_value:\n",
    "    if float(i) >= 10000:\n",
    "        bioactivity_class.append(\"inactive\")\n",
    "    elif 100 <= float(i) <= 1000:\n",
    "        bioactivity_class.append(\"active\")\n",
    "    elif float(i) <= 100:\n",
    "        bioactivity_class.append(\"highly active\")\n",
    "    else:\n",
    "        bioactivity_class.append(\"intermediate\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Concatenate `df_condensed` and `bioactivity_class`.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** You will need to contain `bioactivity_class` within `pd.series()`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Concatenation of the bioactivity class to df_condensed\n",
    "df_activity_dict = pd.concat([df_condensed,pd.Series(bioactivity_class)], axis=1)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Rename the newly added column to `activity_class`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Rename the newly added column\n",
    "df_activity_dict.rename(columns={0:'activity_class'}, inplace=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a new dataframe called `df_activity` from `df_activity_dict`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Creating a new dataframe\n",
    "df_activity = pd.DataFrame.from_dict(df_activity_dict)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Re-assign `df_activity` to a filterd version of `df_activity` containing only compounds marked as `'highly active'`. Use the `.loc[]` and `.isin()` functions.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Filtering df_activity for only highly active compunds\n",
    "df_activity = df_activity.loc[df_activity['activity_class'].isin(['highly active'])]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(14, 4)"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Determine the shape of the dataframe\n",
    "df_activity.shape"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Sort `df_activity` by `'standard_value'`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Sort the dataframe by standard_value\n",
    "df_sorted = df_activity.sort_values('standard_value', ascending=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Create a new dataframe `df_select` containg the 10 lowest IC50 values.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>standard_value</th>\n",
       "      <th>activity_class</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL103552</td>\n",
       "      <td>O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O</td>\n",
       "      <td>0.0044</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL483830</td>\n",
       "      <td>O=C(O)c1cc(N(Cc2cc(O)ccc2O)Cc2cc(O)ccc2O)ccc1O</td>\n",
       "      <td>0.011</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL319620</td>\n",
       "      <td>O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O</td>\n",
       "      <td>0.012</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL483831</td>\n",
       "      <td>O=C(O)c1ccc(O)c(N(Cc2ccccc2O)Cc2cc(O)ccc2O)c1</td>\n",
       "      <td>0.17</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL47986</td>\n",
       "      <td>O=CN/C=C/c1cc(O)ccc1O</td>\n",
       "      <td>0.2</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>CHEMBL388978</td>\n",
       "      <td>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3...</td>\n",
       "      <td>0.35</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>CHEMBL485258</td>\n",
       "      <td>O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O</td>\n",
       "      <td>0.49</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>CHEMBL520491</td>\n",
       "      <td>O=C(O)c1cc(/N=C\\c2cc(O)ccc2O)ccc1O</td>\n",
       "      <td>0.76</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>CHEMBL704</td>\n",
       "      <td>Nc1ccc(O)c(C(=O)O)c1</td>\n",
       "      <td>2.7</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>CHEMBL243186</td>\n",
       "      <td>O=Cc1cc(O)ccc1O</td>\n",
       "      <td>33.0</td>\n",
       "      <td>highly active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  molecule_chembl_id                                   canonical_smiles  \\\n",
       "0       CHEMBL103552        O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O   \n",
       "1       CHEMBL483830     O=C(O)c1cc(N(Cc2cc(O)ccc2O)Cc2cc(O)ccc2O)ccc1O   \n",
       "2       CHEMBL319620                    O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O   \n",
       "3       CHEMBL483831      O=C(O)c1ccc(O)c(N(Cc2ccccc2O)Cc2cc(O)ccc2O)c1   \n",
       "4        CHEMBL47986                              O=CN/C=C/c1cc(O)ccc1O   \n",
       "5       CHEMBL388978  CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3...   \n",
       "6       CHEMBL485258           O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O   \n",
       "7       CHEMBL520491                 O=C(O)c1cc(/N=C\\c2cc(O)ccc2O)ccc1O   \n",
       "8          CHEMBL704                               Nc1ccc(O)c(C(=O)O)c1   \n",
       "9       CHEMBL243186                                    O=Cc1cc(O)ccc1O   \n",
       "\n",
       "  standard_value activity_class  \n",
       "0         0.0044  highly active  \n",
       "1          0.011  highly active  \n",
       "2          0.012  highly active  \n",
       "3           0.17  highly active  \n",
       "4            0.2  highly active  \n",
       "5           0.35  highly active  \n",
       "6           0.49  highly active  \n",
       "7           0.76  highly active  \n",
       "8            2.7  highly active  \n",
       "9           33.0  highly active  "
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Print the top 10 compounds\n",
    "df_select = df_sorted.head(10)\n",
    "\n",
    "#Reset indexes and print dataframe\n",
    "df_select = df_select.reset_index(drop=True)\n",
    "df_select"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Visualising Compounds with RDKit"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We have already imported the RDKit package, but are still required to import some of its modules."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Import required RDKit modules\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit import DataStructs\n",
    "from rdkit.Chem import Descriptors\n",
    "from rdkit.Chem.Draw import SimilarityMaps\n",
    "from rdkit import RDLogger\n",
    "from rdkit.Chem import Descriptors, Lipinski"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [],
   "source": [
    "#This will create vector images of the compound structures (better quality)\n",
    "IPythonConsole.ipython_useSVG=True"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**From the `df_select` dataframe display the SMILES string of the 1st row using `.iloc[]`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O'"
      ]
     },
     "execution_count": 51,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Display the SMILES string of the top result in `df_select`\n",
    "df_select.iloc[:, -3][0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Input the code above into the brackets of the `Chem.MolFromSmiles()` function.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<text x='296.014' y='70.0555' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>OH</tspan></text>\n",
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      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x26a8dc57350>"
      ]
     },
     "execution_count": 52,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Visualising the 1st compound\n",
    "cpd_1 = Chem.MolFromSmiles(df_select.iloc[:, -3][0]) \n",
    "cpd_1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Using code similar to above, create the remaining 9 molecules from their SMILES strings.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Assign the remaining 9 compounds\n",
    "cpd_2 = Chem.MolFromSmiles(df_select.iloc[:, -3][1]) \n",
    "cpd_3 = Chem.MolFromSmiles(df_select.iloc[:, -3][2]) \n",
    "cpd_4 = Chem.MolFromSmiles(df_select.iloc[:, -3][3]) \n",
    "cpd_5 = Chem.MolFromSmiles(df_select.iloc[:, -3][4]) \n",
    "cpd_6 = Chem.MolFromSmiles(df_select.iloc[:, -3][5]) \n",
    "cpd_7 = Chem.MolFromSmiles(df_select.iloc[:, -3][6]) \n",
    "cpd_8 = Chem.MolFromSmiles(df_select.iloc[:, -3][7]) \n",
    "cpd_9 = Chem.MolFromSmiles(df_select.iloc[:, -3][8]) \n",
    "cpd_10 = Chem.MolFromSmiles(df_select.iloc[:, -3][9]) "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Assign the ChEMBL ID's to the following variables.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Assign ChEMBL ID's to a new variable\n",
    "id1 = df_select.iloc[:, 0][0]\n",
    "id2 = df_select.iloc[:, 0][1]\n",
    "id3 = df_select.iloc[:, 0][2]\n",
    "id4 = df_select.iloc[:, 0][3]\n",
    "id5 = df_select.iloc[:, 0][4]\n",
    "id6 = df_select.iloc[:, 0][5]\n",
    "id7 = df_select.iloc[:, 0][6]\n",
    "id8 = df_select.iloc[:, 0][7]\n",
    "id9 = df_select.iloc[:, 0][8]\n",
    "id10 = df_select.iloc[:, 0][9]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We will now visualise the 10 compounds from the `df_select` dataframe."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Run the cell below.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
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       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"167.478\" y=\"62.8984\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"134.538\" y=\"44.7124\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"85.9362\" y=\"96.2675\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"52.0262\" y=\"113.167\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"132.309\" y=\"149.968\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"51.2832\" y=\"148.252\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"163.808\" y=\"97.9835\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"32.9472\" y=\"184.6\"><tspan>1. CHEMBL103552</tspan></text>\n",
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       "<path d=\"M 333.857,50.6772 327.119,69.7849\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 327.119,69.7849 307.203,73.5035\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 327.119,69.7849 340.298,85.174\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 291.97,94.1972 283.475,95.7833\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 300.465,92.6112 313.643,108\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 267.369,80.9407 247.452,84.6592\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 247.452,84.6592 234.274,69.2701\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 247.452,84.6592 240.715,103.767\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 234.274,69.2701 214.357,72.9887\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 214.357,72.9887 207.619,92.0964\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 217.168,77.2025 212.451,90.5778\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 207.619,92.0964 220.798,107.486\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 286.989,130.827 306.906,127.108\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 286.989,130.827 280.251,149.934\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 306.906,127.108 320.084,142.497\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 320.084,142.497 327.002,141.205\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 327.002,141.205 333.92,139.914\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 320.084,142.497 313.346,161.605\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 315.252,144.016 310.535,157.391\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 313.346,161.605 293.43,165.323\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 293.43,165.323 280.251,149.934\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 294.531,160.379 285.305,149.607\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 280.251,149.934 273.333,151.226\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 273.333,151.226 266.415,152.518\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 313.643,108 333.56,104.282\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 333.56,104.282 340.298,85.174\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 330.749,100.068 335.466,86.6926\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 340.298,85.174 347.216,83.8824\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 347.216,83.8824 354.134,82.5907\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"350.62\" y=\"50.3355\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"314.598\" y=\"38.6649\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"277.621\" y=\"99.7066\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"195.098\" y=\"60.9764\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"247.813\" y=\"122.533\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"333.92\" y=\"142.155\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"254.253\" y=\"157.03\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"354.134\" y=\"84.8323\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"222.947\" y=\"184.6\"><tspan>2. CHEMBL483830</tspan></text>\n",
       "<path d=\"M 557.521,108.662 549.571,111.535\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 549.571,111.535 541.62,114.408\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 558.898,112.473 550.948,115.346\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 550.948,115.346 542.997,118.219\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 542.308,116.313 540.828,124.597\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 540.828,124.597 539.347,132.881\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 542.308,116.313 526.818,103.254\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 526.818,103.254 507.763,110.139\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 522.583,100.475 509.244,105.295\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 526.818,103.254 530.383,83.3089\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 507.763,110.139 492.273,97.0792\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 492.273,97.0792 485.672,99.4642\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 485.672,99.4642 479.071,101.849\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 492.273,97.0792 495.838,77.1343\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 496.796,94.8004 499.292,80.839\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 469.212,100.587 463.47,95.7461\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 463.47,95.7461 457.727,90.9046\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 457.727,90.9046 438.672,97.7898\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 438.672,97.7898 423.182,84.7301\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 433.737,98.9289 422.893,89.7871\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 438.672,97.7898 435.107,117.735\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 423.182,84.7301 404.127,91.6152\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 404.127,91.6152 398.384,86.7738\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 398.384,86.7738 392.642,81.9324\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 404.127,91.6152 400.562,111.56\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 407.581,95.3199 405.085,109.281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 400.562,111.56 416.052,124.62\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 416.052,124.62 435.107,117.735\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 417.533,119.776 430.872,114.956\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 435.107,117.735 440.85,122.576\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 440.85,122.576 446.592,127.417\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 495.838,77.1343 514.893,70.2492\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 514.893,70.2492 530.383,83.3089\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 514.604,75.3062 525.448,84.448\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 530.383,83.3089 536.87,80.9648\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 536.87,80.9648 543.358,78.6208\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"558.21\" y=\"112.805\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"532.663\" y=\"139.635\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"467.364\" y=\"107.341\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"382.556\" y=\"81.9324\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"444.517\" y=\"134.171\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"543.358\" y=\"79.8005\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"412.947\" y=\"184.6\"><tspan>3. CHEMBL319620</tspan></text>\n",
       "<path d=\"M 625.633,159.045 621.28,152.177\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 621.28,152.177 616.927,145.309\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 622.21,161.214 617.857,154.346\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 617.857,154.346 613.504,147.478\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 615.216,146.393 608.134,146.685\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 608.134,146.685 601.053,146.978\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 615.216,146.393 624.614,128.444\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 624.614,128.444 613.768,111.33\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 626.409,123.707 618.817,111.728\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 624.614,128.444 644.857,127.608\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 613.768,111.33 623.166,93.3806\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 623.166,93.3806 643.41,92.5448\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 626.37,97.304 640.54,96.7189\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 643.41,92.5448 644.269,89.0011\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 644.269,89.0011 645.128,85.4575\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 643.41,92.5448 654.255,109.658\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 654.255,109.658 662.914,109.301\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 662.914,109.301 671.572,108.943\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 654.255,109.658 644.857,127.608\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 649.256,110.471 642.677,123.036\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 676.639,112.199 680.992,119.068\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 680.992,119.068 685.345,125.936\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 676.267,105.446 680.082,98.1594\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 680.082,98.1594 683.897,90.8731\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 685.345,125.936 705.588,125.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 705.588,125.1 716.434,142.214\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 710.638,125.498 718.23,137.478\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 705.588,125.1 714.986,107.151\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 716.434,142.214 736.678,141.378\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 736.678,141.378 746.076,123.429\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 734.497,136.806 741.076,124.242\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 746.076,123.429 735.23,106.315\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 735.23,106.315 714.986,107.151\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 732.361,110.489 718.19,111.074\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 714.986,107.151 710.633,100.283\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 710.633,100.283 706.281,93.4141\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 683.897,90.8731 673.051,73.7595\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 673.051,73.7595 652.808,74.5953\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 669.847,69.8362 655.677,70.4212\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 673.051,73.7595 682.449,55.8101\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 652.808,74.5953 641.962,57.4817\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 641.962,57.4817 634.88,57.7741\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 634.88,57.7741 627.799,58.0665\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 641.962,57.4817 651.36,39.5323\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 646.961,56.6689 653.54,44.1043\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 651.36,39.5323 671.604,38.6965\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 671.604,38.6965 682.449,55.8101\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 669.808,43.4326 677.4,55.4122\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 682.449,55.8101 689.531,55.5177\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 689.531,55.5177 696.612,55.2253\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"622.907\" y=\"166.884\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"588.891\" y=\"150.606\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"639.867\" y=\"85.4575\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"671.572\" y=\"112.199\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"698.06\" y=\"93.4141\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"615.638\" y=\"61.6944\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"696.612\" y=\"58.3511\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"602.947\" y=\"184.6\"><tspan>4. CHEMBL483831</tspan></text>\n",
       "<path d=\"M 781.708,97.2717 789.833,94.8292\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 789.833,94.8292 797.958,92.3866\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 780.542,93.3911 788.666,90.9486\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 788.666,90.9486 796.791,88.506\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 797.374,90.4463 802.957,95.7013\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 802.957,95.7013 808.54,100.956\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 817.981,102.573 824.756,100.537\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 824.756,100.537 831.531,98.4998\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 831.531,98.4998 846.284,112.387\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 830.966,103.534 841.293,113.254\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 846.284,112.387 865.687,106.553\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 865.687,106.553 870.337,86.8332\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 870.328,104.525 873.583,90.7212\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 865.687,106.553 880.44,120.44\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 870.337,86.8332 889.74,80.9999\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 889.74,80.9999 891.666,72.8283\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 891.666,72.8283 893.593,64.6566\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 889.74,80.9999 904.493,94.8868\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 889.175,86.0336 899.503,95.7544\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 904.493,94.8868 899.843,114.607\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 899.843,114.607 880.44,120.44\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 895.766,111.601 882.184,115.685\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 880.44,120.44 878.513,128.612\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 878.513,128.612 876.587,136.784\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"774.817\" y=\"99.6564\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"806.274\" y=\"107.71\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"888.309\" y=\"64.6566\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"869.71\" y=\"143.537\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"796.952\" y=\"184.6\"><tspan>5. CHEMBL47986</tspan></text>\n",
       "<path d=\"M 165.376,345.121 164.977,336.69\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 164.977,336.69 164.579,328.259\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 147.537,316.398 147.723,316.038\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.66,317.205 149.031,316.485\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.782,318.012 150.339,316.932\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.904,318.819 151.647,317.379\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 152.026,319.626 152.955,317.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 153.148,320.434 154.263,318.273\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 154.271,321.241 155.571,318.72\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 155.393,322.048 156.879,319.167\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 156.515,322.855 158.187,319.614\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 157.637,323.662 159.495,320.061\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 146.415,315.591 129.366,326.538\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 146.415,315.591 145.46,295.353\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 129.366,326.538 110.712,318.504\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 110.712,318.504 117.227,313.597\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 117.227,313.597 123.741,308.69\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 110.712,318.504 102.365,316.355\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 102.365,316.355 94.0179,314.206\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 110.712,318.504 112.013,335.394 115.987,334.601 110.712,318.504\" style=\"fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 126.989,302.937 127.222,294.499\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.222,294.499 127.455,286.061\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.455,286.061 146.773,279.627 145.117,275.928 127.455,286.061\" style=\"fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.455,286.061 145.46,295.353\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.455,286.061 121.175,280.763\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 121.175,280.763 114.896,275.465\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 146.959,294.631 146.74,294.29\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.458,293.909 148.02,293.227\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.957,293.187 149.3,292.165\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 151.456,292.466 150.58,291.102\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 152.954,291.744 151.86,290.039\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 154.453,291.022 153.14,288.977\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 155.952,290.301 154.42,287.914\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 157.451,289.579 155.7,286.851\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 158.95,288.857 156.98,285.789\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 160.449,288.136 158.26,284.726\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 165.663,286.033 173.088,289.865\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 173.088,289.865 180.513,293.697\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 112.367,269.619 113.354,261.247\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 113.354,261.247 114.342,252.874\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 109.042,273.579 100.571,275.268\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 100.571,275.268 92.0991,276.957\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 114.342,252.874 130.883,241.174\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 114.483,247.811 126.061,239.621\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 114.342,252.874 95.9382,244.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 130.883,241.174 129.02,220.999\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 129.02,220.999 110.616,212.524\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 124.564,223.408 111.682,217.476\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 110.616,212.524 94.0755,224.225\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 94.0755,224.225 95.9382,244.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 98.39,226.879 99.6938,241.001\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 95.9382,244.4 82.1915,259.284\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 82.1915,259.284 61.0074,262.072\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 79.5427,263.72 64.7138,265.672\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 82.1915,259.284 92.0991,276.957\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.0074,262.072 51.7158,280.077\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.0074,262.072 46.7551,247.672\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 51.7158,280.077 62.6626,297.126\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.7676,280.445 64.4304,292.38\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 51.7158,280.077 31.721,276.804\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 62.6626,297.126 58.4958,316.954\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 72.053,344.275 72.0204,330.093\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0655,327.044 82.1149,321.572\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 82.1149,321.572 88.1642,316.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 89.5782,310.075 86.1929,302.519\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 86.1929,302.519 82.8076,294.962\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 82.8076,294.962 92.0991,276.957\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 87.8022,294.12 94.3063,281.516\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 30.2958,275.364 24.6724,280.93\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 24.6724,280.93 19.049,286.495\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 33.1462,278.244 27.5229,283.81\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 27.5229,283.81 21.8995,289.375\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 31.721,276.804 30.4465,268.479\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 30.4465,268.479 29.172,260.153\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 34.5088,253.832 40.6319,250.752\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 40.6319,250.752 46.7551,247.672\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"158.566\" y=\"328.259\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"123.741\" y=\"309.691\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"159.355\" y=\"287.783\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"109.042\" y=\"276.373\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"88.1642\" y=\"316.829\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"14.1666\" y=\"294.433\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"22.8014\" y=\"260.153\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"111.746\" y=\"341.751\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"32.9472\" y=\"374.6\"><tspan>6. CHEMBL388978</tspan></text>\n",
       "<path d=\"M 359.708,282.063 351.835,285.106\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 351.835,285.106 343.963,288.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 361.169,285.843 353.296,288.886\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 353.296,288.886 345.424,291.929\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 344.694,290.039 343.396,298.36\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 343.396,298.36 342.098,306.681\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 344.694,290.039 328.918,277.325\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 328.918,277.325 310.02,284.63\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 324.623,274.641 311.394,279.755\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 328.918,277.325 332.041,257.306\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 310.02,284.63 294.245,271.916\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 294.245,271.916 286.259,275.003\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 286.259,275.003 278.273,278.09\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 294.245,271.916 297.368,251.898\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 298.717,269.538 300.903,255.525\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 272.42,276.863 265.995,271.685\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 265.995,271.685 259.571,266.508\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 274.82,282.598 273.522,290.919\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 273.522,290.919 272.224,299.24\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 259.571,266.508 240.673,273.813\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 240.673,273.813 224.898,261.099\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 235.764,275.061 224.721,266.161\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 240.673,273.813 237.55,293.831\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 224.898,261.099 205.999,268.404\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 205.999,268.404 202.877,288.423\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 209.535,272.031 207.349,286.044\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 202.877,288.423 218.652,301.136\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 218.652,301.136 237.55,293.831\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 220.026,296.261 233.255,291.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 237.55,293.831 243.343,298.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 243.343,298.5 249.136,303.168\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 272.224,299.24 287.999,311.954\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 287.999,311.954 306.897,304.649\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 292.295,314.638 305.524,309.524\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 287.999,311.954 284.877,331.973\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 306.897,304.649 322.673,317.363\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 322.673,317.363 319.55,337.382\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 318.201,319.741 316.015,333.754\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 319.55,337.382 300.652,344.687\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 300.652,344.687 284.877,331.973\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 300.828,339.624 289.786,330.725\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 284.877,331.973 278.468,334.45\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 278.468,334.45 272.059,336.927\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 297.368,251.898 316.266,244.593\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 316.266,244.593 332.041,257.306\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 316.089,249.655 327.132,258.554\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 332.041,257.306 338.45,254.829\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 338.45,254.829 344.859,252.352\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"360.438\" y=\"286.111\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"335.49\" y=\"313.435\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"272.42\" y=\"282.598\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"247.245\" y=\"309.922\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"259.898\" y=\"342.655\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"344.859\" y=\"253.378\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"222.947\" y=\"374.6\"><tspan>7. CHEMBL485258</tspan></text>\n",
       "<path d=\"M 545.044,283.173 540.138,289.482\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 540.138,289.482 535.233,295.791\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 548.243,285.66 543.337,291.97\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 543.337,291.97 538.432,298.279\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 536.832,297.035 539.963,304.73\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 539.963,304.73 543.093,312.426\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 536.832,297.035 516.762,294.262\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 516.762,294.262 504.326,310.257\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 511.698,294.174 502.992,305.37\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 516.762,294.262 509.129,275.494\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 504.326,310.257 484.255,307.484\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 484.255,307.484 479.35,313.793\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 479.35,313.793 474.444,320.102\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 484.255,307.484 476.622,288.716\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 486.864,303.142 481.52,290.004\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 468.892,323.074 460.32,321.89\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 460.32,321.89 451.749,320.706\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 466.875,318.705 460.875,317.876\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 460.875,317.876 454.875,317.047\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 451.749,320.706 444.115,301.938\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 444.115,301.938 456.551,285.943\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 442.781,297.051 451.487,285.855\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 444.115,301.938 424.045,299.165\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 456.551,285.943 448.918,267.175\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 448.918,267.175 453.823,260.866\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 453.823,260.866 458.729,254.557\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 448.918,267.175 428.848,264.402\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 445.353,270.773 431.303,268.832\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 428.848,264.402 416.411,280.397\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 416.411,280.397 424.045,299.165\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 421.31,281.686 426.653,294.823\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 424.045,299.165 419.139,305.474\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 419.139,305.474 414.234,311.783\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 476.622,288.716 489.058,272.721\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 489.058,272.721 509.129,275.494\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 491.514,277.151 505.563,279.092\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 509.129,275.494 514.034,269.185\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 514.034,269.185 518.94,262.876\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"546.115\" y=\"284.417\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"538.385\" y=\"319.18\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"468.892\" y=\"326.856\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"455.274\" y=\"254.557\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"405.527\" y=\"318.537\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"515.484\" y=\"262.876\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"412.947\" y=\"374.6\"><tspan>8. CHEMBL520491</tspan></text>\n",
       "<path d=\"M 628.035,305.985 633.666,301.79\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 633.666,301.79 639.297,297.595\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 639.297,297.595 636.938,277.472\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 642.968,294.104 641.316,280.018\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 639.297,297.595 657.904,305.613\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 636.938,277.472 653.185,265.367\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 653.185,265.367 671.792,273.386\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 654.373,270.291 667.397,275.904\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 671.792,273.386 677.65,269.022\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 677.65,269.022 683.507,264.658\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 671.792,273.386 674.151,293.509\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 674.151,293.509 692.758,301.527\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 674.151,293.509 657.904,305.613\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 669.293,292.075 657.92,300.548\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 693.968,303.152 700.515,298.274\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 700.515,298.274 707.062,293.397\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 691.547,299.902 698.094,295.025\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 698.094,295.025 704.641,290.147\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 692.758,301.527 693.739,309.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 693.739,309.9 694.721,318.273\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"616.069\" y=\"313.414\"><tspan>H</tspan><tspan style=\"baseline-shift:sub;font-size:4.5px;\">2</tspan><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"681.959\" y=\"264.658\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"705.852\" y=\"292.799\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"689.036\" y=\"325.027\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"614.962\" y=\"374.6\"><tspan>9. CHEMBL704</tspan></text>\n",
       "<path d=\"M 891.61,317.006 890.406,308.668\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 890.406,308.668 889.203,300.33\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 887.599,317.585 886.396,309.247\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 886.396,309.247 885.192,300.909\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 887.198,300.619 868.384,293.099\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 868.384,293.099 852.465,305.633\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 863.489,291.796 852.346,300.569\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 868.384,293.099 865.489,273.046\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 852.465,305.633 833.651,298.113\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 833.651,298.113 827.836,302.691\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 827.836,302.691 822.021,307.269\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 833.651,298.113 830.756,278.06\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 837.227,294.526 835.201,280.489\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 830.756,278.06 846.676,265.526\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 846.676,265.526 865.489,273.046\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 847.994,270.417 861.163,275.681\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 865.489,273.046 871.305,268.468\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 871.305,268.468 877.12,263.89\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"886.938\" y=\"324.049\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"811.651\" y=\"314.023\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"875.328\" y=\"263.89\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"790.945\" y=\"374.6\"><tspan>10.CHEMBL243186</tspan></text>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 47,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Create a grid of the 10 compound structures\n",
    "Draw.MolsToGridImage(\n",
    "    (cpd_1, cpd_2, cpd_3, cpd_4, cpd_5, cpd_6, cpd_7, cpd_8, cpd_9, cpd_10),\n",
    "    legends = ('1. ' + id1,'2. ' + id2,'3. ' + id3,'4. ' + id4,'5. ' + id5, \n",
    "               '6. ' + id6, '7. ' + id7, '8. ' + id8, '9. ' + id9, '10.'+id10),\n",
    "    molsPerRow=5, subImgSize=(190,190)\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Tagrisso**, the drug used to target a mutated form of the **EGRF** protein has the SMILES formula below:-"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "`CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC`"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Using the `Chem.MolFromSmiles()` function as before, visualise Tagrisso's structure. Call the molecule `tgr`.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x26a91df8530>"
      ]
     },
     "execution_count": 53,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Visualise Tagrisso's structure\n",
    "tgr = Chem.MolFromSmiles('CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC') \n",
    "tgr"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The following code compares the similarities of 2 molecules. **Run the cell below.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.27253371185237757"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Comparing the strucural similaritiy of Tagrisso and cpd_1\n",
    "ms = [cpd_1, tgr]\n",
    "fps = [Chem.RDKFingerprint(x) for x in ms]\n",
    "DataStructs.FingerprintSimilarity(fps[0], fps[1])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Adapt the code into a for loop, and iterate through all 10 compounds, determining their similarity with `tgr`.**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**TIP:** You will need to create a list of the compounds."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1 -  0.2725\n",
      "2 -  0.2725\n",
      "3 -  0.2283\n",
      "4 -  0.2878\n",
      "5 -  0.1316\n",
      "6 -  0.5169\n",
      "7 -  0.2621\n",
      "8 -  0.2372\n",
      "9 -  0.1505\n",
      "10 -  0.0869\n"
     ]
    }
   ],
   "source": [
    "#Determining similarities between `tgr` and our 10 selected compounds\n",
    "cpd_list = [cpd_1, cpd_2, cpd_3, cpd_4, cpd_5, cpd_6, cpd_7, cpd_8, cpd_9, cpd_10]\n",
    "for x in cpd_list:\n",
    "    ms = [x, tgr]\n",
    "    fps = [Chem.RDKFingerprint(x) for x in ms]\n",
    "    print(cpd_list.index(x)+1,'- ', round(DataStructs.FingerprintSimilarity(fps[0], fps[1]),4))\n",
    "    "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**Which compound is most similar?**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "**What next?**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This workbook has gone briefly through the kind of pre-processing you might do to prepare a dataset for ML, which in the case of the drug-discovery process is called QSAR. More work would still be required to prepare the data (RDKit fingerprinting and Lipinski's rules), and the datasets used would be larger."
   ]
  }
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