{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "59a2da02",
   "metadata": {},
   "source": [
    "Pat Walters, the writer of the cheminformatics blog [Practical Cheminformatics](https://practicalcheminformatics.blogspot.com), has a [repository](https://github.com/PatWalters/datafiles) for datasets used in his blog posts. As several datasets are based on ChEMBL, there is a benefit to building reproducible workflows for re-generating them using `chembl-downloader`.\n",
    "\n",
    "In this notebook, we'll look at a dataset of the small molecule inhibitors of [5-lipoxygenase activating protein (CHEMBL4550)](https://bioregistry.io/chembl:CHEMBL4550). It's available at as a `*.smi` file, which is a CSV file with SMILES strings in the first column arbitarary, application-specific content. In this case, the remaining two columns are a ChEMBL compound identifier and a [pChEMBL](https://chembl.gitbook.io/chembl-interface-documentation/frequently-asked-questions/chembl-data-questions#what-is-pchembl) value. The data for this example can be found at [https://github.com/PatWalters/datafiles/raw/main/CHEMBL4550.smi](https://github.com/PatWalters/datafiles/raw/main/CHEMBL4550.smi)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "05258e99",
   "metadata": {},
   "outputs": [],
   "source": [
    "import sys\n",
    "import time\n",
    "from collections import defaultdict\n",
    "\n",
    "import matplotlib.pyplot as plt\n",
    "import matplotlib_inline\n",
    "import pandas as pd\n",
    "import seaborn as sns\n",
    "from scipy import stats\n",
    "from rdkit import Chem\n",
    "from tqdm.auto import tqdm\n",
    "from sklearn.decomposition import PCA\n",
    "\n",
    "import chembl_downloader\n",
    "import chembl_downloader.contrib"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "944902b1",
   "metadata": {},
   "outputs": [],
   "source": [
    "matplotlib_inline.backend_inline.set_matplotlib_formats(\"svg\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "5d66ffc4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "3.10.8 (main, Oct 13 2022, 10:17:43) [Clang 14.0.0 (clang-1400.0.29.102)]\n"
     ]
    }
   ],
   "source": [
    "print(sys.version)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "c16042f3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Sat Oct 29 17:49:20 2022\n"
     ]
    }
   ],
   "source": [
    "print(time.asctime())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "670fc2b7",
   "metadata": {},
   "source": [
    "## Loading Walters' File"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "c8e0decf",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "\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>canonical_smiles</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>pchembl_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>330</th>\n",
       "      <td>Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncccn3)c2F)cn1</td>\n",
       "      <td>CHEMBL3586209</td>\n",
       "      <td>7.98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>486</th>\n",
       "      <td>Nc1cnc(-c2ccc(C3CCC3)c(OCc3nc(C(=O)O)co3)c2F)cn1</td>\n",
       "      <td>CHEMBL3639581</td>\n",
       "      <td>7.53</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1268</th>\n",
       "      <td>CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(...</td>\n",
       "      <td>CHEMBL3639611</td>\n",
       "      <td>7.35</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1315</th>\n",
       "      <td>Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(C...</td>\n",
       "      <td>CHEMBL3639658</td>\n",
       "      <td>7.52</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>O=C(O)[C@@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n...</td>\n",
       "      <td>CHEMBL3639771</td>\n",
       "      <td>7.92</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>422</th>\n",
       "      <td>CC(C)(C)c1ccc(-c2cnc(N)nc2)c(F)c1Oc1cc(N)ncn1</td>\n",
       "      <td>CHEMBL3704364</td>\n",
       "      <td>7.33</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>423</th>\n",
       "      <td>CC(C)(C)c1ccc(-c2cnc(N)nc2)c(F)c1Oc1nccc(N)n1</td>\n",
       "      <td>CHEMBL3704365</td>\n",
       "      <td>7.63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>424</th>\n",
       "      <td>COc1c(Br)ccc(-c2cnc(N)cn2)c1F</td>\n",
       "      <td>CHEMBL3704366</td>\n",
       "      <td>5.60</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>425</th>\n",
       "      <td>COc1c(C2CCCC2)ccc(-c2cnc(N)cn2)c1F</td>\n",
       "      <td>CHEMBL3704367</td>\n",
       "      <td>6.28</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>426</th>\n",
       "      <td>Nc1cnc(-c2ccc(C3CCCC3)c(OCc3ccccc3)c2F)cn1</td>\n",
       "      <td>CHEMBL3704368</td>\n",
       "      <td>7.19</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1407 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                       canonical_smiles molecule_chembl_id  \\\n",
       "330            Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncccn3)c2F)cn1      CHEMBL3586209   \n",
       "486    Nc1cnc(-c2ccc(C3CCC3)c(OCc3nc(C(=O)O)co3)c2F)cn1      CHEMBL3639581   \n",
       "1268  CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(...      CHEMBL3639611   \n",
       "1315  Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(C...      CHEMBL3639658   \n",
       "15    O=C(O)[C@@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n...      CHEMBL3639771   \n",
       "...                                                 ...                ...   \n",
       "422       CC(C)(C)c1ccc(-c2cnc(N)nc2)c(F)c1Oc1cc(N)ncn1      CHEMBL3704364   \n",
       "423       CC(C)(C)c1ccc(-c2cnc(N)nc2)c(F)c1Oc1nccc(N)n1      CHEMBL3704365   \n",
       "424                       COc1c(Br)ccc(-c2cnc(N)cn2)c1F      CHEMBL3704366   \n",
       "425                  COc1c(C2CCCC2)ccc(-c2cnc(N)cn2)c1F      CHEMBL3704367   \n",
       "426          Nc1cnc(-c2ccc(C3CCCC3)c(OCc3ccccc3)c2F)cn1      CHEMBL3704368   \n",
       "\n",
       "      pchembl_value  \n",
       "330            7.98  \n",
       "486            7.53  \n",
       "1268           7.35  \n",
       "1315           7.52  \n",
       "15             7.92  \n",
       "...             ...  \n",
       "422            7.33  \n",
       "423            7.63  \n",
       "424            5.60  \n",
       "425            6.28  \n",
       "426            7.19  \n",
       "\n",
       "[1407 rows x 3 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "walters_df = pd.read_csv(\n",
    "    \"https://github.com/PatWalters/datafiles/raw/main/CHEMBL4550.smi\",\n",
    "    header=None,\n",
    "    names=[\"canonical_smiles\", \"molecule_chembl_id\", \"pchembl_value\"],\n",
    ").sort_values(\"molecule_chembl_id\")\n",
    "walters_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "627c5b8d",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "There are 0 duplicate compounds in the Walters data file.\n"
     ]
    }
   ],
   "source": [
    "walters_counts = walters_df.groupby(\"molecule_chembl_id\").count()[\"pchembl_value\"]\n",
    "walters_duplicates = set(walters_counts[walters_counts > 1].index)\n",
    "\n",
    "print(f\"There are {len(walters_duplicates):,} duplicate compounds in the Walters data file.\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "375bd0fb",
   "metadata": {},
   "source": [
    "## Rebuilding with `chembl-downloader`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "56647aee",
   "metadata": {},
   "outputs": [],
   "source": [
    "latest_version = chembl_downloader.latest()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "c966ed40",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "    }\n",
       "\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>assay_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>pchembl_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL958743</td>\n",
       "      <td>CC(=O)Nc1ccc(O)cc1</td>\n",
       "      <td>CHEMBL112</td>\n",
       "      <td>4.36</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>186</th>\n",
       "      <td>CHEMBL1211525</td>\n",
       "      <td>COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(...</td>\n",
       "      <td>CHEMBL1210423</td>\n",
       "      <td>8.70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>190</th>\n",
       "      <td>CHEMBL1924524</td>\n",
       "      <td>COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...</td>\n",
       "      <td>CHEMBL1229205</td>\n",
       "      <td>9.22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>189</th>\n",
       "      <td>CHEMBL1924522</td>\n",
       "      <td>COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...</td>\n",
       "      <td>CHEMBL1229205</td>\n",
       "      <td>7.09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>188</th>\n",
       "      <td>CHEMBL1924521</td>\n",
       "      <td>COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...</td>\n",
       "      <td>CHEMBL1229205</td>\n",
       "      <td>6.79</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL3783530</td>\n",
       "      <td>CC(c1cc2ccccc2s1)N(O)C(N)=O</td>\n",
       "      <td>CHEMBL93</td>\n",
       "      <td>6.24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL1924522</td>\n",
       "      <td>CC(c1cc2ccccc2s1)N(O)C(N)=O</td>\n",
       "      <td>CHEMBL93</td>\n",
       "      <td>5.38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL1924521</td>\n",
       "      <td>CC(c1cc2ccccc2s1)N(O)C(N)=O</td>\n",
       "      <td>CHEMBL93</td>\n",
       "      <td>5.66</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>CHEMBL618418</td>\n",
       "      <td>CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3...</td>\n",
       "      <td>CHEMBL96412</td>\n",
       "      <td>6.96</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>CHEMBL618418</td>\n",
       "      <td>COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n...</td>\n",
       "      <td>CHEMBL96611</td>\n",
       "      <td>7.40</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2663 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    assay_chembl_id                                   canonical_smiles  \\\n",
       "3      CHEMBL958743                                 CC(=O)Nc1ccc(O)cc1   \n",
       "186   CHEMBL1211525  COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(...   \n",
       "190   CHEMBL1924524  COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...   \n",
       "189   CHEMBL1924522  COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...   \n",
       "188   CHEMBL1924521  COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C...   \n",
       "..              ...                                                ...   \n",
       "2     CHEMBL3783530                        CC(c1cc2ccccc2s1)N(O)C(N)=O   \n",
       "1     CHEMBL1924522                        CC(c1cc2ccccc2s1)N(O)C(N)=O   \n",
       "0     CHEMBL1924521                        CC(c1cc2ccccc2s1)N(O)C(N)=O   \n",
       "80     CHEMBL618418  CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3...   \n",
       "81     CHEMBL618418  COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n...   \n",
       "\n",
       "    molecule_chembl_id  pchembl_value  \n",
       "3            CHEMBL112           4.36  \n",
       "186      CHEMBL1210423           8.70  \n",
       "190      CHEMBL1229205           9.22  \n",
       "189      CHEMBL1229205           7.09  \n",
       "188      CHEMBL1229205           6.79  \n",
       "..                 ...            ...  \n",
       "2             CHEMBL93           6.24  \n",
       "1             CHEMBL93           5.38  \n",
       "0             CHEMBL93           5.66  \n",
       "80         CHEMBL96412           6.96  \n",
       "81         CHEMBL96611           7.40  \n",
       "\n",
       "[2663 rows x 4 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = chembl_downloader.contrib.get_target_smi_df(\"CHEMBL4550\", aggregate=None).sort_values(\n",
    "    \"molecule_chembl_id\"\n",
    ")\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b38f4624",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "There are 341 duplicate compounds in the new data file.\n"
     ]
    }
   ],
   "source": [
    "counts = df.groupby(\"molecule_chembl_id\").count()[\"pchembl_value\"]\n",
    "duplicates = set(counts[counts > 1].index)\n",
    "\n",
    "print(f\"There are {len(duplicates):,} duplicate compounds in the new data file.\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fb5e57a6",
   "metadata": {},
   "source": [
    "## Choosing an Appropriate Aggregation"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9602c710",
   "metadata": {},
   "source": [
    "Because this dataset covers several assays, there are multiple values for each. The following cell shows the intersecting chemicals between the Walters dataset and the new dataset (where duplicates exist). It compares the arithmetic mean (i.e., the average) as well as the geometric mean to see which one is correct to regenerate the file."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "bd37811a",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/var/folders/f8/snw3tlcs0y3bmnq5gqg26b5h0000gn/T/ipykernel_78894/3931957630.py:8: FutureWarning: ['assay_chembl_id', 'canonical_smiles'] did not aggregate successfully. If any error is raised this will raise in a future version of pandas. Drop these columns/ops to avoid this warning.\n",
      "  comparison_df[\"new_gmean\"] = df[comparison_idx].groupby(\"molecule_chembl_id\").agg(stats.gmean).values.round(3)\n"
     ]
    },
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>pchembl_value</th>\n",
       "      <th>new_mean</th>\n",
       "      <th>new_gmean</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1268</th>\n",
       "      <td>CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(...</td>\n",
       "      <td>CHEMBL3639611</td>\n",
       "      <td>7.350</td>\n",
       "      <td>7.350</td>\n",
       "      <td>7.350</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>475</th>\n",
       "      <td>COC(=O)c1ccc2oc(COc3c(C4CCC4)ccc(-c4cnc(N)cn4)...</td>\n",
       "      <td>CHEMBL3659294</td>\n",
       "      <td>7.710</td>\n",
       "      <td>7.710</td>\n",
       "      <td>7.710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>476</th>\n",
       "      <td>COC(=O)c1ccc(O)c(NC(=O)COc2c(C3CCC3)ccc(-c3cnc...</td>\n",
       "      <td>CHEMBL3659295</td>\n",
       "      <td>6.860</td>\n",
       "      <td>6.860</td>\n",
       "      <td>6.860</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1233</th>\n",
       "      <td>CCC(CC)(Cc1nc2ccc(OCc3ccc(C)cn3)cc2n1Cc1ccc(Br...</td>\n",
       "      <td>CHEMBL3662241</td>\n",
       "      <td>8.000</td>\n",
       "      <td>8.000</td>\n",
       "      <td>8.000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1234</th>\n",
       "      <td>Cc1ccc(COc2ccc3nc(CC4(C(=O)O)CCCC4)n(Cc4ccc(Br...</td>\n",
       "      <td>CHEMBL3662242</td>\n",
       "      <td>7.740</td>\n",
       "      <td>7.750</td>\n",
       "      <td>7.750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>605</th>\n",
       "      <td>Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](N)C3...</td>\n",
       "      <td>CHEMBL3688481</td>\n",
       "      <td>6.695</td>\n",
       "      <td>6.695</td>\n",
       "      <td>6.692</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>722</th>\n",
       "      <td>Nc1cnc(-c2ccc(-c3ccccc3CSc3nccc(N)n3)cc2F)cn1</td>\n",
       "      <td>CHEMBL3688593</td>\n",
       "      <td>8.230</td>\n",
       "      <td>8.230</td>\n",
       "      <td>8.229</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>739</th>\n",
       "      <td>Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)C3CC3)cc2F)cn1</td>\n",
       "      <td>CHEMBL3693003</td>\n",
       "      <td>7.100</td>\n",
       "      <td>7.020</td>\n",
       "      <td>7.020</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>762</th>\n",
       "      <td>C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc...</td>\n",
       "      <td>CHEMBL3693026</td>\n",
       "      <td>7.295</td>\n",
       "      <td>7.300</td>\n",
       "      <td>7.299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>971</th>\n",
       "      <td>Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCS(=O)(=O)CC3)c...</td>\n",
       "      <td>CHEMBL3697193</td>\n",
       "      <td>6.830</td>\n",
       "      <td>6.830</td>\n",
       "      <td>6.830</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>114 rows × 5 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                       canonical_smiles molecule_chembl_id  \\\n",
       "1268  CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(...      CHEMBL3639611   \n",
       "475   COC(=O)c1ccc2oc(COc3c(C4CCC4)ccc(-c4cnc(N)cn4)...      CHEMBL3659294   \n",
       "476   COC(=O)c1ccc(O)c(NC(=O)COc2c(C3CCC3)ccc(-c3cnc...      CHEMBL3659295   \n",
       "1233  CCC(CC)(Cc1nc2ccc(OCc3ccc(C)cn3)cc2n1Cc1ccc(Br...      CHEMBL3662241   \n",
       "1234  Cc1ccc(COc2ccc3nc(CC4(C(=O)O)CCCC4)n(Cc4ccc(Br...      CHEMBL3662242   \n",
       "...                                                 ...                ...   \n",
       "605   Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](N)C3...      CHEMBL3688481   \n",
       "722       Nc1cnc(-c2ccc(-c3ccccc3CSc3nccc(N)n3)cc2F)cn1      CHEMBL3688593   \n",
       "739      Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)C3CC3)cc2F)cn1      CHEMBL3693003   \n",
       "762   C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc...      CHEMBL3693026   \n",
       "971   Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCS(=O)(=O)CC3)c...      CHEMBL3697193   \n",
       "\n",
       "      pchembl_value  new_mean  new_gmean  \n",
       "1268          7.350     7.350      7.350  \n",
       "475           7.710     7.710      7.710  \n",
       "476           6.860     6.860      6.860  \n",
       "1233          8.000     8.000      8.000  \n",
       "1234          7.740     7.750      7.750  \n",
       "...             ...       ...        ...  \n",
       "605           6.695     6.695      6.692  \n",
       "722           8.230     8.230      8.229  \n",
       "739           7.100     7.020      7.020  \n",
       "762           7.295     7.300      7.299  \n",
       "971           6.830     6.830      6.830  \n",
       "\n",
       "[114 rows x 5 columns]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "comparison_df = walters_df[walters_df[\"molecule_chembl_id\"].isin(duplicates)].copy()\n",
    "\n",
    "comparison_idx = df[\"molecule_chembl_id\"].isin(set(walters_df[\"molecule_chembl_id\"])) & df[\n",
    "    \"molecule_chembl_id\"\n",
    "].isin(duplicates)\n",
    "comparison_df[\"new_mean\"] = (\n",
    "    df[comparison_idx].groupby(\"molecule_chembl_id\").mean(numeric_only=True).values\n",
    ")\n",
    "comparison_df[\"new_gmean\"] = (\n",
    "    df[comparison_idx].groupby(\"molecule_chembl_id\").agg(stats.gmean).values.round(3)\n",
    ")\n",
    "\n",
    "comparison_df"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ea057bd6",
   "metadata": {},
   "source": [
    "Even though they're pretty close, it appears the arithmetic mean was used."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "3b8b2867",
   "metadata": {},
   "outputs": [
    {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>pchembl_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Br.O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(...</td>\n",
       "      <td>CHEMBL541915</td>\n",
       "      <td>8.620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>C.Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@H]4C[C...</td>\n",
       "      <td>CHEMBL4110733</td>\n",
       "      <td>6.890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>C1=CC(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)...</td>\n",
       "      <td>CHEMBL255227</td>\n",
       "      <td>8.600</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>C=C(Cc1ccc(-c2cnc(N)nc2)cc1)c1nc2cc(C#N)ccc2n1...</td>\n",
       "      <td>CHEMBL4250880</td>\n",
       "      <td>6.430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>C=CCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1c...</td>\n",
       "      <td>CHEMBL3927809</td>\n",
       "      <td>6.770</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "    <tr>\n",
       "      <th>2153</th>\n",
       "      <td>c1ccc(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)...</td>\n",
       "      <td>CHEMBL430038</td>\n",
       "      <td>8.070</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2154</th>\n",
       "      <td>c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon...</td>\n",
       "      <td>CHEMBL2031650</td>\n",
       "      <td>7.205</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2155</th>\n",
       "      <td>c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nn[n...</td>\n",
       "      <td>CHEMBL2031652</td>\n",
       "      <td>6.890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2156</th>\n",
       "      <td>c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco...</td>\n",
       "      <td>CHEMBL2031649</td>\n",
       "      <td>7.480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2157</th>\n",
       "      <td>c1ccc2nc(COc3ccc(C4(c5ccc(OCc6ccc7ccccc7n6)cc5...</td>\n",
       "      <td>CHEMBL257797</td>\n",
       "      <td>6.900</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2158 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                       canonical_smiles molecule_chembl_id  \\\n",
       "0     Br.O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(...       CHEMBL541915   \n",
       "1     C.Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@H]4C[C...      CHEMBL4110733   \n",
       "2     C1=CC(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)...       CHEMBL255227   \n",
       "3     C=C(Cc1ccc(-c2cnc(N)nc2)cc1)c1nc2cc(C#N)ccc2n1...      CHEMBL4250880   \n",
       "4     C=CCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1c...      CHEMBL3927809   \n",
       "...                                                 ...                ...   \n",
       "2153  c1ccc(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)...       CHEMBL430038   \n",
       "2154  c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon...      CHEMBL2031650   \n",
       "2155  c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nn[n...      CHEMBL2031652   \n",
       "2156  c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco...      CHEMBL2031649   \n",
       "2157  c1ccc2nc(COc3ccc(C4(c5ccc(OCc6ccc7ccccc7n6)cc5...       CHEMBL257797   \n",
       "\n",
       "      pchembl_value  \n",
       "0             8.620  \n",
       "1             6.890  \n",
       "2             8.600  \n",
       "3             6.430  \n",
       "4             6.770  \n",
       "...             ...  \n",
       "2153          8.070  \n",
       "2154          7.205  \n",
       "2155          6.890  \n",
       "2156          7.480  \n",
       "2157          6.900  \n",
       "\n",
       "[2158 rows x 3 columns]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "agg_df = (\n",
    "    df.groupby([\"canonical_smiles\", \"molecule_chembl_id\"])\n",
    "    .mean(numeric_only=True)[\"pchembl_value\"]\n",
    "    .reset_index()\n",
    ")\n",
    "agg_df"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c6f18d8d",
   "metadata": {},
   "source": [
    "## Summary of Value Added\n",
    "\n",
    "The following plots a histogram of pChEMBL values of the two datasets The newer version of ChEMBL provides a greater variety of pChEMBL scores as well as a total larger number of compounds."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "da67b06a",
   "metadata": {},
   "outputs": [
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   ],
   "source": [
    "walters_df[\"source\"] = f\"Walters        ({len(walters_df.index):,} mols.)\"\n",
    "agg_df[\"source\"] = f\"ChEMBL {latest_version}  ({len(agg_df.index):,} mols.)\"\n",
    "concat_df = pd.concat([walters_df, agg_df])\n",
    "\n",
    "sns.histplot(data=concat_df, x=\"pchembl_value\", hue=\"source\")\n",
    "plt.show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "970ac0ea",
   "metadata": {},
   "source": [
    "## Chemical Space Added\n",
    "\n",
    "Combining topological fingerprints and a dimensionality reduction technique, it can be seen that there's added chemical space covered by newer data (likely from new assays)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "d01fe099",
   "metadata": {},
   "outputs": [],
   "source": [
    "fps = [Chem.RDKFingerprint(Chem.MolFromSmiles(smiles)) for smiles in agg_df.canonical_smiles]\n",
    "wp_fps = [Chem.RDKFingerprint(Chem.MolFromSmiles(smiles)) for smiles in walters_df.canonical_smiles]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "7119b26a",
   "metadata": {},
   "outputs": [],
   "source": [
    "pca = PCA(2)\n",
    "reduced_fps = pca.fit_transform(fps)\n",
    "wp_reduced_fps = pca.transform(wp_fps)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "3d99a864",
   "metadata": {},
   "outputs": [
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    "fig, ax = plt.subplots()\n",
    "\n",
    "sns.scatterplot(\n",
    "    x=reduced_fps[:, 0],\n",
    "    y=reduced_fps[:, 1],\n",
    "    ax=ax,\n",
    "    label=f\"ChEMBL {latest_version}\",\n",
    "    alpha=0.5,\n",
    ")\n",
    "sns.scatterplot(\n",
    "    x=wp_reduced_fps[:, 0],\n",
    "    y=wp_reduced_fps[:, 1],\n",
    "    ax=ax,\n",
    "    label=\"Walters\",\n",
    "    alpha=0.5,\n",
    ")\n",
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