similarity_misclassified.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "639f99a1",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "fb7cef3e",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id_pair</th>\n",
       "      <th>tanimoto_cdk_Extended</th>\n",
       "      <th>TanimotoCombo</th>\n",
       "      <th>pchembl_distance</th>\n",
       "      <th>target_name</th>\n",
       "      <th>pair_type</th>\n",
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       "      <th>similar</th>\n",
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       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>0.567010</td>\n",
       "      <td>1.989</td>\n",
       "      <td>0.31</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.818182</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>0.532051</td>\n",
       "      <td>1.782</td>\n",
       "      <td>0.34</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.562500</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>0.549206</td>\n",
       "      <td>1.778</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.380952</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>0.558952</td>\n",
       "      <td>1.764</td>\n",
       "      <td>1.30</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.750000</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>5</td>\n",
       "      <td>0.452685</td>\n",
       "      <td>1.757</td>\n",
       "      <td>0.50</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.652174</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   id_pair  tanimoto_cdk_Extended  TanimotoCombo  pchembl_distance  \\\n",
       "0        1               0.567010          1.989              0.31   \n",
       "1        2               0.532051          1.782              0.34   \n",
       "2        3               0.549206          1.778              0.49   \n",
       "3        4               0.558952          1.764              1.30   \n",
       "4        5               0.452685          1.757              0.50   \n",
       "\n",
       "  target_name    pair_type  frac_similar  similar  \n",
       "0      CYP2D6  dis2D,sim3D      0.818182        1  \n",
       "1        HERG  dis2D,sim3D      0.562500        1  \n",
       "2      CYP2D6  dis2D,sim3D      0.380952        0  \n",
       "3        HERG  dis2D,sim3D      0.750000        1  \n",
       "4      CYP2D6  dis2D,sim3D      0.652174        1  "
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.read_csv(\"https://raw.githubusercontent.com/Mlzzzzz/MSU_CMSE830_Webapp/main/Datasets/preprocessed_dataset.csv\")\n",
    "df.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "82fa5f54-42d4-4224-b09f-e0ec93db46d0",
   "metadata": {
    "tags": []
   },
   "source": [
    "Define the function to calculate the predicted similarity."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "5b7b83d4",
   "metadata": {},
   "outputs": [],
   "source": [
    "def calc_pred_simi(x1, x2):\n",
    "    y = -5.605 + 5.214*x1 + 2.009*x2\n",
    "    p = (np.exp(y))/(1 + np.exp(y))\n",
    "    return p"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "ee96faa0",
   "metadata": {},
   "outputs": [],
   "source": [
    "x1 = df['tanimoto_cdk_Extended']\n",
    "x2 = df['TanimotoCombo']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "cf946e18",
   "metadata": {},
   "outputs": [],
   "source": [
    "df['pred_frac_simi'] = calc_pred_simi(x1, x2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "2478591e",
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id_pair</th>\n",
       "      <th>tanimoto_cdk_Extended</th>\n",
       "      <th>TanimotoCombo</th>\n",
       "      <th>pchembl_distance</th>\n",
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       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>0.567010</td>\n",
       "      <td>1.989</td>\n",
       "      <td>0.31</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.818182</td>\n",
       "      <td>1</td>\n",
       "      <td>0.793687</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
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       "      <td>0.532051</td>\n",
       "      <td>1.782</td>\n",
       "      <td>0.34</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>0.549206</td>\n",
       "      <td>1.778</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
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       "      <td>0</td>\n",
       "      <td>0.696474</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>0.558952</td>\n",
       "      <td>1.764</td>\n",
       "      <td>1.30</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.750000</td>\n",
       "      <td>1</td>\n",
       "      <td>0.701249</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>5</td>\n",
       "      <td>0.452685</td>\n",
       "      <td>1.757</td>\n",
       "      <td>0.50</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.652174</td>\n",
       "      <td>1</td>\n",
       "      <td>0.570800</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   id_pair  tanimoto_cdk_Extended  TanimotoCombo  pchembl_distance  \\\n",
       "0        1               0.567010          1.989              0.31   \n",
       "1        2               0.532051          1.782              0.34   \n",
       "2        3               0.549206          1.778              0.49   \n",
       "3        4               0.558952          1.764              1.30   \n",
       "4        5               0.452685          1.757              0.50   \n",
       "\n",
       "  target_name    pair_type  frac_similar  similar  pred_frac_simi  \n",
       "0      CYP2D6  dis2D,sim3D      0.818182        1        0.793687  \n",
       "1        HERG  dis2D,sim3D      0.562500        1        0.678994  \n",
       "2      CYP2D6  dis2D,sim3D      0.380952        0        0.696474  \n",
       "3        HERG  dis2D,sim3D      0.750000        1        0.701249  \n",
       "4      CYP2D6  dis2D,sim3D      0.652174        1        0.570800  "
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "cc8ff0f1-df54-470c-b5bb-bd49a274bca7",
   "metadata": {},
   "source": [
    "Use a threshold of 0.5 to map pred_frac_similar to a new column \"pred_similar\"."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "2c03c77d",
   "metadata": {},
   "outputs": [],
   "source": [
    "df['pred_similar'] = df['pred_frac_simi'].apply(lambda x: 1 if x > 0.5 else 0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "bf79190a",
   "metadata": {},
   "outputs": [
    {
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       "      <th>id_pair</th>\n",
       "      <th>tanimoto_cdk_Extended</th>\n",
       "      <th>TanimotoCombo</th>\n",
       "      <th>pchembl_distance</th>\n",
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       "      <th>pair_type</th>\n",
       "      <th>frac_similar</th>\n",
       "      <th>similar</th>\n",
       "      <th>pred_frac_simi</th>\n",
       "      <th>pred_similar</th>\n",
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       "      <th>0</th>\n",
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       "      <td>0.567010</td>\n",
       "      <td>1.989</td>\n",
       "      <td>0.31</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.818182</td>\n",
       "      <td>1</td>\n",
       "      <td>0.793687</td>\n",
       "      <td>1</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>0.532051</td>\n",
       "      <td>1.782</td>\n",
       "      <td>0.34</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.562500</td>\n",
       "      <td>1</td>\n",
       "      <td>0.678994</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>0.549206</td>\n",
       "      <td>1.778</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.380952</td>\n",
       "      <td>0</td>\n",
       "      <td>0.696474</td>\n",
       "      <td>1</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>0.558952</td>\n",
       "      <td>1.764</td>\n",
       "      <td>1.30</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.750000</td>\n",
       "      <td>1</td>\n",
       "      <td>0.701249</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>5</td>\n",
       "      <td>0.452685</td>\n",
       "      <td>1.757</td>\n",
       "      <td>0.50</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.652174</td>\n",
       "      <td>1</td>\n",
       "      <td>0.570800</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   id_pair  tanimoto_cdk_Extended  TanimotoCombo  pchembl_distance  \\\n",
       "0        1               0.567010          1.989              0.31   \n",
       "1        2               0.532051          1.782              0.34   \n",
       "2        3               0.549206          1.778              0.49   \n",
       "3        4               0.558952          1.764              1.30   \n",
       "4        5               0.452685          1.757              0.50   \n",
       "\n",
       "  target_name    pair_type  frac_similar  similar  pred_frac_simi  \\\n",
       "0      CYP2D6  dis2D,sim3D      0.818182        1        0.793687   \n",
       "1        HERG  dis2D,sim3D      0.562500        1        0.678994   \n",
       "2      CYP2D6  dis2D,sim3D      0.380952        0        0.696474   \n",
       "3        HERG  dis2D,sim3D      0.750000        1        0.701249   \n",
       "4      CYP2D6  dis2D,sim3D      0.652174        1        0.570800   \n",
       "\n",
       "   pred_similar  \n",
       "0             1  \n",
       "1             1  \n",
       "2             1  \n",
       "3             1  \n",
       "4             1  "
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f8fb5169-3287-4c00-9c70-1c55db697f35",
   "metadata": {},
   "source": [
    "Filter out the misclassified data points."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "575c4a0f",
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id_pair</th>\n",
       "      <th>tanimoto_cdk_Extended</th>\n",
       "      <th>TanimotoCombo</th>\n",
       "      <th>pchembl_distance</th>\n",
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       "      <th>pair_type</th>\n",
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       "      <th>pred_similar</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>0.549206</td>\n",
       "      <td>1.778</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.380952</td>\n",
       "      <td>0</td>\n",
       "      <td>0.696474</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>6</td>\n",
       "      <td>0.626190</td>\n",
       "      <td>1.757</td>\n",
       "      <td>1.44</td>\n",
       "      <td>5HT2B</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.411765</td>\n",
       "      <td>0</td>\n",
       "      <td>0.766700</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>9</td>\n",
       "      <td>0.387879</td>\n",
       "      <td>1.674</td>\n",
       "      <td>0.40</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.727273</td>\n",
       "      <td>1</td>\n",
       "      <td>0.445336</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>14</td>\n",
       "      <td>0.481990</td>\n",
       "      <td>1.579</td>\n",
       "      <td>0.20</td>\n",
       "      <td>5HT2B</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.454545</td>\n",
       "      <td>0</td>\n",
       "      <td>0.520066</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>18</td>\n",
       "      <td>0.602537</td>\n",
       "      <td>1.460</td>\n",
       "      <td>1.11</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.448276</td>\n",
       "      <td>0</td>\n",
       "      <td>0.615329</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>20</td>\n",
       "      <td>0.608200</td>\n",
       "      <td>1.454</td>\n",
       "      <td>0.70</td>\n",
       "      <td>5HT2B</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.480000</td>\n",
       "      <td>0</td>\n",
       "      <td>0.619457</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>23</td>\n",
       "      <td>0.348558</td>\n",
       "      <td>1.444</td>\n",
       "      <td>1.09</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.550000</td>\n",
       "      <td>1</td>\n",
       "      <td>0.291807</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>24</td>\n",
       "      <td>0.538003</td>\n",
       "      <td>1.437</td>\n",
       "      <td>0.00</td>\n",
       "      <td>HERG</td>\n",
       "      <td>dis2D,sim3D</td>\n",
       "      <td>0.461538</td>\n",
       "      <td>0</td>\n",
       "      <td>0.521756</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>29</td>\n",
       "      <td>0.848238</td>\n",
       "      <td>1.137</td>\n",
       "      <td>0.12</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.478261</td>\n",
       "      <td>0</td>\n",
       "      <td>0.750625</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>30</td>\n",
       "      <td>0.829787</td>\n",
       "      <td>1.271</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.500000</td>\n",
       "      <td>0</td>\n",
       "      <td>0.781589</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>32</td>\n",
       "      <td>0.801587</td>\n",
       "      <td>1.275</td>\n",
       "      <td>0.60</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.380952</td>\n",
       "      <td>0</td>\n",
       "      <td>0.756935</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>43</td>\n",
       "      <td>0.737226</td>\n",
       "      <td>1.007</td>\n",
       "      <td>0.24</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.368421</td>\n",
       "      <td>0</td>\n",
       "      <td>0.565118</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>45</td>\n",
       "      <td>0.716418</td>\n",
       "      <td>1.142</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.476190</td>\n",
       "      <td>0</td>\n",
       "      <td>0.604603</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>47</td>\n",
       "      <td>0.707457</td>\n",
       "      <td>1.232</td>\n",
       "      <td>1.40</td>\n",
       "      <td>5HT2B</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.473684</td>\n",
       "      <td>0</td>\n",
       "      <td>0.636168</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>48</td>\n",
       "      <td>0.706161</td>\n",
       "      <td>1.011</td>\n",
       "      <td>0.36</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.500000</td>\n",
       "      <td>0</td>\n",
       "      <td>0.526980</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>49</td>\n",
       "      <td>0.704918</td>\n",
       "      <td>1.248</td>\n",
       "      <td>0.70</td>\n",
       "      <td>CYP2D6</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.400000</td>\n",
       "      <td>0</td>\n",
       "      <td>0.640532</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>50</td>\n",
       "      <td>0.700971</td>\n",
       "      <td>1.288</td>\n",
       "      <td>1.45</td>\n",
       "      <td>HERG</td>\n",
       "      <td>sim2D,dis3D</td>\n",
       "      <td>0.285714</td>\n",
       "      <td>0</td>\n",
       "      <td>0.654178</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    id_pair  tanimoto_cdk_Extended  TanimotoCombo  pchembl_distance  \\\n",
       "2         3               0.549206          1.778              0.49   \n",
       "5         6               0.626190          1.757              1.44   \n",
       "8         9               0.387879          1.674              0.40   \n",
       "13       14               0.481990          1.579              0.20   \n",
       "17       18               0.602537          1.460              1.11   \n",
       "19       20               0.608200          1.454              0.70   \n",
       "22       23               0.348558          1.444              1.09   \n",
       "23       24               0.538003          1.437              0.00   \n",
       "28       29               0.848238          1.137              0.12   \n",
       "29       30               0.829787          1.271              0.30   \n",
       "31       32               0.801587          1.275              0.60   \n",
       "42       43               0.737226          1.007              0.24   \n",
       "44       45               0.716418          1.142              0.30   \n",
       "46       47               0.707457          1.232              1.40   \n",
       "47       48               0.706161          1.011              0.36   \n",
       "48       49               0.704918          1.248              0.70   \n",
       "49       50               0.700971          1.288              1.45   \n",
       "\n",
       "   target_name    pair_type  frac_similar  similar  pred_frac_simi  \\\n",
       "2       CYP2D6  dis2D,sim3D      0.380952        0        0.696474   \n",
       "5        5HT2B  dis2D,sim3D      0.411765        0        0.766700   \n",
       "8         HERG  dis2D,sim3D      0.727273        1        0.445336   \n",
       "13       5HT2B  dis2D,sim3D      0.454545        0        0.520066   \n",
       "17        HERG  dis2D,sim3D      0.448276        0        0.615329   \n",
       "19       5HT2B  dis2D,sim3D      0.480000        0        0.619457   \n",
       "22        HERG  dis2D,sim3D      0.550000        1        0.291807   \n",
       "23        HERG  dis2D,sim3D      0.461538        0        0.521756   \n",
       "28      CYP2D6  sim2D,dis3D      0.478261        0        0.750625   \n",
       "29      CYP2D6  sim2D,dis3D      0.500000        0        0.781589   \n",
       "31      CYP2D6  sim2D,dis3D      0.380952        0        0.756935   \n",
       "42      CYP2D6  sim2D,dis3D      0.368421        0        0.565118   \n",
       "44      CYP2D6  sim2D,dis3D      0.476190        0        0.604603   \n",
       "46       5HT2B  sim2D,dis3D      0.473684        0        0.636168   \n",
       "47      CYP2D6  sim2D,dis3D      0.500000        0        0.526980   \n",
       "48      CYP2D6  sim2D,dis3D      0.400000        0        0.640532   \n",
       "49        HERG  sim2D,dis3D      0.285714        0        0.654178   \n",
       "\n",
       "    pred_similar  \n",
       "2              1  \n",
       "5              1  \n",
       "8              0  \n",
       "13             1  \n",
       "17             1  \n",
       "19             1  \n",
       "22             0  \n",
       "23             1  \n",
       "28             1  \n",
       "29             1  \n",
       "31             1  \n",
       "42             1  \n",
       "44             1  \n",
       "46             1  \n",
       "47             1  \n",
       "48             1  \n",
       "49             1  "
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_misclassify = df[df[\"similar\"] != df[\"pred_similar\"]]\n",
    "df_misclassify"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "67a28fbc",
   "metadata": {
    "tags": []
   },
   "outputs": [],
   "source": [
    "df_misclassify.to_csv(\"misclassified_dataset.csv\", index=False)"
   ]
  }
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