Kolchicyna_prapare_target_data.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "6899f787",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "2d44a151",
   "metadata": {},
   "outputs": [],
   "source": [
    "file = pd.read_excel(r'.\\Data\\Zeszyt1.xlsx')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "407a794b",
   "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>Publikacja DOI</th>\n",
       "      <th>Numer związku w publikacji</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Atywność [nM]</th>\n",
       "      <th>A549</th>\n",
       "      <th>MCF-7</th>\n",
       "      <th>LoVo</th>\n",
       "      <th>LoVo/DX</th>\n",
       "      <th>BALB/3T3</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>1</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,8</td>\n",
       "      <td>10,3</td>\n",
       "      <td>6,5</td>\n",
       "      <td>54,9</td>\n",
       "      <td>10,2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>2</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>11,6</td>\n",
       "      <td>12,0</td>\n",
       "      <td>8,5</td>\n",
       "      <td>31.1</td>\n",
       "      <td>14.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>3</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,9</td>\n",
       "      <td>12,2</td>\n",
       "      <td>8,8</td>\n",
       "      <td>17,9</td>\n",
       "      <td>11,7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>4</td>\n",
       "      <td>CC(C)CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(SC)...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,5</td>\n",
       "      <td>11,3</td>\n",
       "      <td>8,5</td>\n",
       "      <td>10,2</td>\n",
       "      <td>11,0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>5</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>89,5</td>\n",
       "      <td>92,7</td>\n",
       "      <td>52,8</td>\n",
       "      <td>77,8</td>\n",
       "      <td>99,4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                               Publikacja DOI Numer związku w publikacji  \\\n",
       "0  https://doi.org/10.1016/j.bmcl.2021.128382                          1   \n",
       "1  https://doi.org/10.1016/j.bmcl.2021.128382                          2   \n",
       "2  https://doi.org/10.1016/j.bmcl.2021.128382                          3   \n",
       "3  https://doi.org/10.1016/j.bmcl.2021.128382                          4   \n",
       "4  https://doi.org/10.1016/j.bmcl.2021.128382                          5   \n",
       "\n",
       "                                              SMILES  Atywność [nM]   A549  \\\n",
       "0  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  10,8    \n",
       "1  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  11,6    \n",
       "2  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  10,9    \n",
       "3  CC(C)CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(SC)...  Atywność [nM]  10,5    \n",
       "4  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  89,5    \n",
       "\n",
       "   MCF-7   LoVo LoVo/DX BALB/3T3  \n",
       "0  10,3    6,5    54,9     10,2   \n",
       "1  12,0    8,5     31.1     14.3  \n",
       "2  12,2    8,8    17,9     11,7   \n",
       "3  11,3    8,5    10,2     11,0   \n",
       "4  92,7   52,8    77,8     99,4   "
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "file.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "0a6ff12b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['A549', 'MCF-7', 'LoVo', 'LoVo/DX', 'BALB/3T3']"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "file.columns.to_list()[4:9]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "df170ace",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "A549 0 10,8  Float? False\n",
      "A549 1 11,6  Float? False\n",
      "A549 2 10,9  Float? False\n",
      "A549 3 10,5  Float? False\n",
      "A549 4 89,5  Float? False\n",
      "A549 5 13,1  Float? False\n",
      "A549 6 104,0  Float? False\n",
      "A549 7 11,0  Float? False\n",
      "A549 8 1007,3  Float? False\n",
      "A549 9 151,8  Float? False\n",
      "A549 10 9,6  Float? False\n",
      "A549 11 10,9  Float? False\n",
      "A549 12 9,3  Float? False\n",
      "A549 13 10,8  Float? False\n",
      "A549 14 7,1  Float? False\n",
      "A549 15 83,4  Float? False\n",
      "A549 17 70,5  Float? False\n",
      "A549 18 101,2  Float? False\n",
      "A549 19 10,7  Float? False\n",
      "A549 20 95,0  Float? False\n",
      "A549 21 47,3  Float? False\n",
      "A549 22 19,3  Float? False\n",
      "A549 23 0,9  Float? False\n",
      "A549 24 11,0  Float? False\n",
      "A549 25 12986 Float? False\n",
      "A549 26 12469 Float? False\n",
      "A549 27 9970 Float? False\n",
      "A549 28 20387 Float? False\n",
      "A549 29 8750 Float? False\n",
      "A549 30 978 Float? False\n",
      "A549 31 9671 Float? False\n",
      "A549 32 823 Float? False\n",
      "A549 33 482 Float? False\n",
      "A549 34 971 Float? False\n",
      "A549 35 885 Float? False\n",
      "A549 36 601 Float? False\n",
      "A549 37 900 Float? False\n",
      "A549 38 955 Float? False\n",
      "A549 40 12 Float? False\n",
      "A549 43 15 Float? False\n",
      "A549 45 70 Float? False\n",
      "A549 46 12 Float? False\n",
      "A549 47 13 Float? False\n",
      "A549 48 14 Float? False\n",
      "A549 49 37 Float? False\n",
      "A549 50 94 Float? False\n",
      "A549 51 13 Float? False\n",
      "A549 52 39 Float? False\n",
      "A549 53 35 Float? False\n",
      "A549 55 13 Float? False\n",
      "A549 56 17 Float? False\n",
      "A549 57 1300 Float? False\n",
      "A549 58 21 Float? False\n",
      "A549 59 72 Float? False\n",
      "A549 60 1000 Float? False\n",
      "A549 61 16 Float? False\n",
      "A549 66 12 Float? False\n",
      "A549 67 16 Float? False\n",
      "A549 70 11 Float? False\n",
      "A549 71 26 Float? False\n",
      "A549 73 22 Float? False\n",
      "A549 87 9 Float? False\n",
      "A549 95 38,0  Float? False\n",
      "A549 96 79,0  Float? False\n",
      "A549 97 34,0  Float? False\n",
      "A549 98 33,0  Float? False\n",
      "A549 99 110 Float? False\n",
      "A549 100 74,0  Float? False\n",
      "A549 101 190 Float? False\n",
      "A549 102 12,0  Float? False\n",
      "A549 103 4,0  Float? False\n",
      "A549 104 4,9  Float? False\n",
      "A549 105 82,0  Float? False\n",
      "A549 106 12,0  Float? False\n",
      "A549 107 2,0  Float? False\n",
      "A549 108 13 Float? False\n",
      "A549 109 13 Float? False\n",
      "A549 110 78,0  Float? False\n",
      "A549 111 23,0  Float? False\n",
      "A549 112 27,0  Float? False\n",
      "A549 113 15,0  Float? False\n",
      "A549 114 12,0  Float? False\n",
      "A549 115 86,0  Float? False\n",
      "A549 116 70,0  Float? False\n",
      "A549 117 930 Float? False\n",
      "A549 118 850 Float? False\n",
      "A549 119 740 Float? False\n",
      "MCF-7 0 10,3  Float? False\n",
      "MCF-7 1 12,0  Float? False\n",
      "MCF-7 2 12,2  Float? False\n",
      "MCF-7 3 11,3  Float? False\n",
      "MCF-7 4 92,7  Float? False\n",
      "MCF-7 5 12,0  Float? False\n",
      "MCF-7 6 109,3  Float? False\n",
      "MCF-7 7 17,8  Float? False\n",
      "MCF-7 9 719,2  Float? False\n",
      "MCF-7 10 10,3  Float? False\n",
      "MCF-7 12 10,3  Float? False\n",
      "MCF-7 13 10,3  Float? False\n",
      "MCF-7 14 8,2  Float? False\n",
      "MCF-7 15 100,1  Float? False\n",
      "MCF-7 16 11,2  Float? False\n",
      "MCF-7 17 73,4  Float? False\n",
      "MCF-7 18 84,2  Float? False\n",
      "MCF-7 19 11,4  Float? False\n",
      "MCF-7 20 102,3  Float? False\n",
      "MCF-7 21 7,7  Float? False\n",
      "MCF-7 22 10,1  Float? False\n",
      "MCF-7 23 1,1  Float? False\n",
      "MCF-7 24 9,5  Float? False\n",
      "MCF-7 25 11229 Float? False\n",
      "MCF-7 26 10033 Float? False\n",
      "MCF-7 27 7564 Float? False\n",
      "MCF-7 28 11948 Float? False\n",
      "MCF-7 29 8209 Float? False\n",
      "MCF-7 30 976 Float? False\n",
      "MCF-7 31 9069 Float? False\n",
      "MCF-7 32 123 Float? False\n",
      "MCF-7 33 95 Float? False\n",
      "MCF-7 34 959 Float? False\n",
      "MCF-7 35 858 Float? False\n",
      "MCF-7 36 779 Float? False\n",
      "MCF-7 37 1018 Float? False\n",
      "MCF-7 38 950 Float? False\n",
      "MCF-7 43 11 Float? False\n",
      "MCF-7 45 34 Float? False\n",
      "MCF-7 48 13 Float? False\n",
      "MCF-7 49 13 Float? False\n",
      "MCF-7 50 88 Float? False\n",
      "MCF-7 51 10 Float? False\n",
      "MCF-7 52 35 Float? False\n",
      "MCF-7 53 28 Float? False\n",
      "MCF-7 55 12 Float? False\n",
      "MCF-7 56 11 Float? False\n",
      "MCF-7 57 1200 Float? False\n",
      "MCF-7 58 21 Float? False\n",
      "MCF-7 59 93 Float? False\n",
      "MCF-7 60 990 Float? False\n",
      "MCF-7 61 11 Float? False\n",
      "MCF-7 66 12 Float? False\n",
      "MCF-7 68 3 Float? False\n",
      "MCF-7 71 10 Float? False\n",
      "MCF-7 73 12 Float? False\n",
      "MCF-7 89 9 Float? False\n",
      "MCF-7 95 16,0  Float? False\n",
      "MCF-7 96 12,0  Float? False\n",
      "MCF-7 97 16,0  Float? False\n",
      "MCF-7 98 16,0  Float? False\n",
      "MCF-7 99 23,0  Float? False\n",
      "MCF-7 100 42,0  Float? False\n",
      "MCF-7 101 120 Float? False\n",
      "MCF-7 102 11,0  Float? False\n",
      "MCF-7 103 4,2  Float? False\n",
      "MCF-7 104 4,0  Float? False\n",
      "MCF-7 105 130 Float? False\n",
      "MCF-7 106 16,0  Float? False\n",
      "MCF-7 107 16,0  Float? False\n",
      "MCF-7 108 17,0  Float? False\n",
      "MCF-7 109 8,2  Float? False\n",
      "MCF-7 110 10,0  Float? False\n",
      "MCF-7 111 17,0  Float? False\n",
      "MCF-7 112 14,0  Float? False\n",
      "MCF-7 113 9,5  Float? False\n",
      "MCF-7 114 15,0  Float? False\n",
      "MCF-7 115 120 Float? False\n",
      "MCF-7 116 15,0  Float? False\n",
      "MCF-7 117 1200 Float? False\n",
      "MCF-7 118 940 Float? False\n",
      "MCF-7 119 760 Float? False\n",
      "LoVo 0 6,5  Float? False\n",
      "LoVo 1 8,5  Float? False\n",
      "LoVo 2 8,8  Float? False\n",
      "LoVo 3 8,5  Float? False\n",
      "LoVo 4 52,8  Float? False\n",
      "LoVo 5 8,4  Float? False\n",
      "LoVo 6 83,0  Float? False\n",
      "LoVo 7 12,0  Float? False\n",
      "LoVo 8 902,9  Float? False\n",
      "LoVo 9 453,0  Float? False\n",
      "LoVo 10 7,9  Float? False\n",
      "LoVo 11 7,8  Float? False\n",
      "LoVo 12 9,4  Float? False\n",
      "LoVo 13 8,8  Float? False\n",
      "LoVo 14 53,3  Float? False\n",
      "LoVo 15 47,6  Float? False\n",
      "LoVo 16 7,6  Float? False\n",
      "LoVo 17 37,0  Float? False\n",
      "LoVo 18 72,4  Float? False\n",
      "LoVo 19 10,7  Float? False\n",
      "LoVo 20 79,2  Float? False\n",
      "LoVo 21 27,9  Float? False\n",
      "LoVo 22 12,7  Float? False\n",
      "LoVo 23 1,0  Float? False\n",
      "LoVo 24 10,3  Float? False\n",
      "LoVo 25 6002 Float? False\n",
      "LoVo 26 6183 Float? False\n",
      "LoVo 27 2385 Float? False\n",
      "LoVo 28 6469 Float? False\n",
      "LoVo 29 4869 Float? False\n",
      "LoVo 30 484 Float? False\n",
      "LoVo 31 6406 Float? False\n",
      "LoVo 32 113 Float? False\n",
      "LoVo 33 110 Float? False\n",
      "LoVo 34 489 Float? False\n",
      "LoVo 35 556 Float? False\n",
      "LoVo 36 96 Float? False\n",
      "LoVo 37 425 Float? False\n",
      "LoVo 38 787 Float? False\n",
      "LoVo 43 13 Float? False\n",
      "LoVo 45 140 Float? False\n",
      "LoVo 46 11 Float? False\n",
      "LoVo 47 12 Float? False\n",
      "LoVo 48 14 Float? False\n",
      "LoVo 49 19 Float? False\n",
      "LoVo 50 65 Float? False\n",
      "LoVo 51 10 Float? False\n",
      "LoVo 52 47 Float? False\n",
      "LoVo 53 27 Float? False\n",
      "LoVo 55 12 Float? False\n",
      "LoVo 56 13 Float? False\n",
      "LoVo 57 1200 Float? False\n",
      "LoVo 58 21 Float? False\n",
      "LoVo 59 97 Float? False\n",
      "LoVo 60 860 Float? False\n",
      "LoVo 61 19 Float? False\n",
      "LoVo 66 14 Float? False\n",
      "LoVo 67 300 Float? False\n",
      "LoVo 69 5 Float? False\n",
      "LoVo 70 11 Float? False\n",
      "LoVo 71 33 Float? False\n",
      "LoVo 73 13 Float? False\n",
      "LoVo 82 5 Float? False\n",
      "LoVo 87 2 Float? False\n",
      "LoVo 95 10,0  Float? False\n",
      "LoVo 96 17,0  Float? False\n",
      "LoVo 97 24 Float? False\n",
      "LoVo 98 27,0  Float? False\n",
      "LoVo 99 12,0  Float? False\n",
      "LoVo 100 46,0  Float? False\n",
      "LoVo 101 53,0  Float? False\n",
      "LoVo 102 10,0  Float? False\n",
      "LoVo 103 7,3  Float? False\n",
      "LoVo 104 4,8  Float? False\n",
      "LoVo 105 19,0  Float? False\n",
      "LoVo 106 11,0  Float? False\n",
      "LoVo 107 9,6  Float? False\n",
      "LoVo 109 13 Float? False\n",
      "LoVo 110 16 Float? False\n",
      "LoVo 111 36,0  Float? False\n",
      "LoVo 112 27,0  Float? False\n",
      "LoVo 113 16,0  Float? False\n",
      "LoVo 114 23,0  Float? False\n",
      "LoVo 115 54,0  Float? False\n",
      "LoVo 116 32,0  Float? False\n",
      "LoVo 117 680 Float? False\n",
      "LoVo 118 500 Float? False\n",
      "LoVo 119 920 Float? False\n",
      "LoVo/DX 0 54,9  Float? False\n",
      "LoVo/DX 2 17,9  Float? False\n",
      "LoVo/DX 3 10,2  Float? False\n",
      "LoVo/DX 4 77,8  Float? False\n",
      "LoVo/DX 5 9,4  Float? False\n",
      "LoVo/DX 6 72,7  Float? False\n",
      "LoVo/DX 7 70,2  Float? False\n",
      "LoVo/DX 8 692,7  Float? False\n",
      "LoVo/DX 10 13,9  Float? False\n",
      "LoVo/DX 11 56,2  Float? False\n",
      "LoVo/DX 12 41,7  Float? False\n",
      "LoVo/DX 13 69,4  Float? False\n",
      "LoVo/DX 15 52,3  Float? False\n",
      "LoVo/DX 16 33,2  Float? False\n",
      "LoVo/DX 17 64,9  Float? False\n",
      "LoVo/DX 18 233,9  Float? False\n",
      "LoVo/DX 19 66,9  Float? False\n",
      "LoVo/DX 21 399,6  Float? False\n",
      "LoVo/DX 22 966,8  Float? False\n",
      "LoVo/DX 23 157,8  Float? False\n",
      "LoVo/DX 24 77,8  Float? False\n",
      "LoVo/DX 39 230 Float? False\n",
      "LoVo/DX 40 55 Float? False\n",
      "LoVo/DX 42 55 Float? False\n",
      "LoVo/DX 43 85 Float? False\n",
      "LoVo/DX 44 23 Float? False\n",
      "LoVo/DX 45 12000 Float? False\n",
      "LoVo/DX 46 1500 Float? False\n",
      "LoVo/DX 47 95 Float? False\n",
      "LoVo/DX 48 1700 Float? False\n",
      "LoVo/DX 49 2400 Float? False\n",
      "LoVo/DX 50 1700 Float? False\n",
      "LoVo/DX 51 27 Float? False\n",
      "LoVo/DX 52 150 Float? False\n",
      "LoVo/DX 53 210 Float? False\n",
      "LoVo/DX 54 84 Float? False\n",
      "LoVo/DX 55 280 Float? False\n",
      "LoVo/DX 56 220 Float? False\n",
      "LoVo/DX 57 3400 Float? False\n",
      "LoVo/DX 58 530 Float? False\n",
      "LoVo/DX 59 580 Float? False\n",
      "LoVo/DX 60 2900 Float? False\n",
      "LoVo/DX 61 3300 Float? False\n",
      "LoVo/DX 62 350 Float? False\n",
      "LoVo/DX 63 700 Float? False\n",
      "LoVo/DX 64 89 Float? False\n",
      "LoVo/DX 65 1000 Float? False\n",
      "LoVo/DX 66 2700 Float? False\n",
      "LoVo/DX 67 7300 Float? False\n",
      "LoVo/DX 68 830 Float? False\n",
      "LoVo/DX 69 2800 Float? False\n",
      "LoVo/DX 70 3000 Float? False\n",
      "LoVo/DX 71 17000 Float? False\n",
      "LoVo/DX 72 1000 Float? False\n",
      "LoVo/DX 73 9100 Float? False\n",
      "LoVo/DX 74 1500 Float? False\n",
      "LoVo/DX 75 840 Float? False\n",
      "LoVo/DX 76 440 Float? False\n",
      "LoVo/DX 77 310 Float? False\n",
      "LoVo/DX 78 570 Float? False\n",
      "LoVo/DX 79 470 Float? False\n",
      "LoVo/DX 80 920 Float? False\n",
      "LoVo/DX 81 62 Float? False\n",
      "LoVo/DX 86 132 Float? False\n",
      "LoVo/DX 90 6 Float? False\n",
      "LoVo/DX 95 6300 Float? False\n",
      "LoVo/DX 96 7300 Float? False\n",
      "LoVo/DX 97 2400 Float? False\n",
      "LoVo/DX 98 1600 Float? False\n",
      "LoVo/DX 99 1200 Float? False\n",
      "LoVo/DX 100 730 Float? False\n",
      "LoVo/DX 101 10000 Float? False\n",
      "LoVo/DX 102 1100 Float? False\n",
      "LoVo/DX 103 1000 Float? False\n",
      "LoVo/DX 104 1000 Float? False\n",
      "LoVo/DX 105 1000 Float? False\n",
      "LoVo/DX 106 1400 Float? False\n",
      "LoVo/DX 107 1000 Float? False\n",
      "LoVo/DX 108 700 Float? False\n",
      "LoVo/DX 109 200 Float? False\n",
      "LoVo/DX 110 860 Float? False\n",
      "LoVo/DX 111 140 Float? False\n",
      "LoVo/DX 112 140 Float? False\n",
      "LoVo/DX 113 160 Float? False\n",
      "LoVo/DX 114 940 Float? False\n",
      "LoVo/DX 115 2700 Float? False\n",
      "LoVo/DX 116 5300 Float? False\n",
      "LoVo/DX 117 6600 Float? False\n",
      "LoVo/DX 118 5900 Float? False\n",
      "LoVo/DX 119 86000 Float? False\n",
      "BALB/3T3 0 10,2  Float? False\n",
      "BALB/3T3 2 11,7  Float? False\n",
      "BALB/3T3 3 11,0  Float? False\n",
      "BALB/3T3 4 99,4  Float? False\n",
      "BALB/3T3 5 13,3  Float? False\n",
      "BALB/3T3 9 1068,4  Float? False\n",
      "BALB/3T3 10 9,8  Float? False\n",
      "BALB/3T3 11 10,9  Float? False\n",
      "BALB/3T3 12 8,8  Float? False\n",
      "BALB/3T3 13 10,8  Float? False\n",
      "BALB/3T3 15 85,4  Float? False\n",
      "BALB/3T3 16 11,7  Float? False\n",
      "BALB/3T3 17 88,2  Float? False\n",
      "BALB/3T3 18 118,9  Float? False\n",
      "BALB/3T3 19 61,2  Float? False\n",
      "BALB/3T3 20 98,6  Float? False\n",
      "BALB/3T3 21 50,3  Float? False\n",
      "BALB/3T3 22 82,3  Float? False\n",
      "BALB/3T3 23 9,6  Float? False\n",
      "BALB/3T3 24 15,4  Float? False\n",
      "BALB/3T3 25 10250 Float? False\n",
      "BALB/3T3 26 8497 Float? False\n",
      "BALB/3T3 27 7471 Float? False\n",
      "BALB/3T3 28 8418 Float? False\n",
      "BALB/3T3 29 8924 Float? False\n",
      "BALB/3T3 30 821 Float? False\n",
      "BALB/3T3 31 8358 Float? False\n",
      "BALB/3T3 32 606 Float? False\n",
      "BALB/3T3 33 654 Float? False\n",
      "BALB/3T3 34 748 Float? False\n",
      "BALB/3T3 35 708 Float? False\n",
      "BALB/3T3 36 450 Float? False\n",
      "BALB/3T3 37 783 Float? False\n",
      "BALB/3T3 38 1031 Float? False\n",
      "BALB/3T3 39 6 Float? False\n",
      "BALB/3T3 40 16 Float? False\n",
      "BALB/3T3 42 11 Float? False\n",
      "BALB/3T3 43 24 Float? False\n",
      "BALB/3T3 45 400 Float? False\n",
      "BALB/3T3 46 14 Float? False\n",
      "BALB/3T3 47 13 Float? False\n",
      "BALB/3T3 48 18 Float? False\n",
      "BALB/3T3 49 50 Float? False\n",
      "BALB/3T3 50 100 Float? False\n",
      "BALB/3T3 51 20 Float? False\n",
      "BALB/3T3 52 92 Float? False\n",
      "BALB/3T3 53 41 Float? False\n",
      "BALB/3T3 54 11 Float? False\n",
      "BALB/3T3 55 20 Float? False\n",
      "BALB/3T3 56 24 Float? False\n",
      "BALB/3T3 57 2100 Float? False\n",
      "BALB/3T3 58 25 Float? False\n",
      "BALB/3T3 59 110 Float? False\n",
      "BALB/3T3 60 1200 Float? False\n",
      "BALB/3T3 61 54 Float? False\n",
      "BALB/3T3 65 12 Float? False\n",
      "BALB/3T3 66 48 Float? False\n",
      "BALB/3T3 67 290 Float? False\n",
      "BALB/3T3 69 22 Float? False\n",
      "BALB/3T3 70 27 Float? False\n",
      "BALB/3T3 71 270 Float? False\n",
      "BALB/3T3 72 12 Float? False\n",
      "BALB/3T3 73 74 Float? False\n",
      "BALB/3T3 74 14 Float? False\n",
      "BALB/3T3 75 12 Float? False\n",
      "BALB/3T3 78 11 Float? False\n",
      "BALB/3T3 80 11 Float? False\n",
      "BALB/3T3 81 8 Float? False\n",
      "BALB/3T3 95 150 Float? False\n",
      "BALB/3T3 96 21,0  Float? False\n",
      "BALB/3T3 97 34,0  Float? False\n",
      "BALB/3T3 98 42,0  Float? False\n",
      "BALB/3T3 99 89,0  Float? False\n",
      "BALB/3T3 100 100 Float? False\n",
      "BALB/3T3 101 110 Float? False\n",
      "BALB/3T3 102 20,0  Float? False\n",
      "BALB/3T3 103 14 Float? False\n",
      "BALB/3T3 104 15 Float? False\n",
      "BALB/3T3 105 73,0  Float? False\n",
      "BALB/3T3 106 15 Float? False\n",
      "BALB/3T3 107 8,2  Float? False\n",
      "BALB/3T3 108 6,3  Float? False\n",
      "BALB/3T3 109 13,0  Float? False\n",
      "BALB/3T3 110 91,0  Float? False\n",
      "BALB/3T3 111 32,0  Float? False\n",
      "BALB/3T3 112 31,0  Float? False\n",
      "BALB/3T3 113 18,0  Float? False\n",
      "BALB/3T3 114 36 Float? False\n",
      "BALB/3T3 115 67,0  Float? False\n",
      "BALB/3T3 116 440 Float? False\n",
      "BALB/3T3 117 1300 Float? False\n",
      "BALB/3T3 118 690 Float? False\n",
      "BALB/3T3 119 1800 Float? False\n"
     ]
    }
   ],
   "source": [
    "for column in file.columns.to_list()[4:9]:\n",
    "    \n",
    "    for i in range(len(file[column])):\n",
    "\n",
    "        res = str(str(column)+' '+str(i)+' '+str(file[column][i])+ ' '+str('Float? ')+str(isinstance(file[column][i], float)))\n",
    "\n",
    "        if \"True\" in res:\n",
    "            pass\n",
    "        else:\n",
    "            print(res)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "07892974",
   "metadata": {},
   "source": [
    "## Convert to float "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "b5b7ebf0",
   "metadata": {},
   "outputs": [],
   "source": [
    "def comma_to_dot(float_num):\n",
    "    \n",
    "    return float_num.replace(',', '.')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "7a11725a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'10.8 '"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "comma_to_dot(file['A549'][0])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "3696fd73",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'10,8 '"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "file['A549'][0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "7469cf29",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "21.6"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "float(comma_to_dot(file['A549'][0]))*2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "50e01394",
   "metadata": {},
   "outputs": [],
   "source": [
    "def convert_target(num):\n",
    "    \n",
    "    try:\n",
    "        new = float(comma_to_dot(num))\n",
    "        #new = float(new)\n",
    "    except:\n",
    "        new = float(num)\n",
    "        \n",
    "    return new"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "6d66eb98",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['A549', 'MCF-7', 'LoVo', 'LoVo/DX', 'BALB/3T3']"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "file.columns.to_list()[4:9]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "0661023b",
   "metadata": {},
   "outputs": [],
   "source": [
    "new_cols = file.columns.to_list()[4:9]\n",
    "l_l = [str(name+'_') for name in new_cols]\n",
    "\n",
    "for i, column in enumerate(new_cols):\n",
    "    l_l[i] = [convert_target(x) for x in file[column]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "28c40f75",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "If everything is correct no (other) output will be produced...\n",
      "If everything is correct no (other) output will be produced...\n",
      "If everything is correct no (other) output will be produced...\n",
      "If everything is correct no (other) output will be produced...\n",
      "If everything is correct no (other) output will be produced...\n"
     ]
    }
   ],
   "source": [
    "for element in l_l: \n",
    "    for i in range(len(element)):\n",
    "\n",
    "        res = str(str(i)+' '+str(element[i])+ ' '+str('Float? ')+str(isinstance(element[i], float)))\n",
    "\n",
    "        if \"True\" in res:\n",
    "            pass\n",
    "        else:\n",
    "            print(res)\n",
    "    print(\"If everything is correct no (other) output will be produced...\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "3595c631",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[10.8,\n",
       " 11.6,\n",
       " 10.9,\n",
       " 10.5,\n",
       " 89.5,\n",
       " 13.1,\n",
       " 104.0,\n",
       " 11.0,\n",
       " 1007.3,\n",
       " 151.8,\n",
       " 9.6,\n",
       " 10.9,\n",
       " 9.3,\n",
       " 10.8,\n",
       " 7.1,\n",
       " 83.4,\n",
       " 9.6,\n",
       " 70.5,\n",
       " 101.2,\n",
       " 10.7,\n",
       " 95.0,\n",
       " 47.3,\n",
       " 19.3,\n",
       " 0.9,\n",
       " 11.0,\n",
       " 12986.0,\n",
       " 12469.0,\n",
       " 9970.0,\n",
       " 20387.0,\n",
       " 8750.0,\n",
       " 978.0,\n",
       " 9671.0,\n",
       " 823.0,\n",
       " 482.0,\n",
       " 971.0,\n",
       " 885.0,\n",
       " 601.0,\n",
       " 900.0,\n",
       " 955.0,\n",
       " 4.4,\n",
       " 12.0,\n",
       " 1.4,\n",
       " 6.1,\n",
       " 15.0,\n",
       " 6.4,\n",
       " 70.0,\n",
       " 12.0,\n",
       " 13.0,\n",
       " 14.0,\n",
       " 37.0,\n",
       " 94.0,\n",
       " 13.0,\n",
       " 39.0,\n",
       " 35.0,\n",
       " 6.9,\n",
       " 13.0,\n",
       " 17.0,\n",
       " 1300.0,\n",
       " 21.0,\n",
       " 72.0,\n",
       " 1000.0,\n",
       " 16.0,\n",
       " 1.3,\n",
       " 2.4,\n",
       " 2.9,\n",
       " 9.5,\n",
       " 12.0,\n",
       " 16.0,\n",
       " 3.3,\n",
       " 4.4,\n",
       " 11.0,\n",
       " 26.0,\n",
       " 5.7,\n",
       " 22.0,\n",
       " 7.2,\n",
       " 4.8,\n",
       " 3.3,\n",
       " 1.2,\n",
       " 5.4,\n",
       " 1.9,\n",
       " 4.1,\n",
       " 9.4,\n",
       " 10.5,\n",
       " 8.1,\n",
       " 88.4,\n",
       " 9.6,\n",
       " 9.2,\n",
       " 9.0,\n",
       " 8.4,\n",
       " 9.5,\n",
       " 4.6,\n",
       " 1.1,\n",
       " 8.9,\n",
       " 8.9,\n",
       " 9.4,\n",
       " 38.0,\n",
       " 79.0,\n",
       " 34.0,\n",
       " 33.0,\n",
       " 110.0,\n",
       " 74.0,\n",
       " 190.0,\n",
       " 12.0,\n",
       " 4.0,\n",
       " 4.9,\n",
       " 82.0,\n",
       " 12.0,\n",
       " 2.0,\n",
       " 13.0,\n",
       " 13.0,\n",
       " 78.0,\n",
       " 23.0,\n",
       " 27.0,\n",
       " 15.0,\n",
       " 12.0,\n",
       " 86.0,\n",
       " 70.0,\n",
       " 930.0,\n",
       " 850.0,\n",
       " 740.0]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "l_l[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "3154e032",
   "metadata": {},
   "outputs": [],
   "source": [
    "for i, element in enumerate(file.columns.to_list()[4:9]):\n",
    "    file[str(element+'_float')] = l_l[i]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "7b152ce0",
   "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>Publikacja DOI</th>\n",
       "      <th>Numer związku w publikacji</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Atywność [nM]</th>\n",
       "      <th>A549</th>\n",
       "      <th>MCF-7</th>\n",
       "      <th>LoVo</th>\n",
       "      <th>LoVo/DX</th>\n",
       "      <th>BALB/3T3</th>\n",
       "      <th>A549_float</th>\n",
       "      <th>MCF-7_float</th>\n",
       "      <th>LoVo_float</th>\n",
       "      <th>LoVo/DX_float</th>\n",
       "      <th>BALB/3T3_float</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>1</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,8</td>\n",
       "      <td>10,3</td>\n",
       "      <td>6,5</td>\n",
       "      <td>54,9</td>\n",
       "      <td>10,2</td>\n",
       "      <td>10.8</td>\n",
       "      <td>10.3</td>\n",
       "      <td>6.5</td>\n",
       "      <td>54.9</td>\n",
       "      <td>10.2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>2</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>11,6</td>\n",
       "      <td>12,0</td>\n",
       "      <td>8,5</td>\n",
       "      <td>31.1</td>\n",
       "      <td>14.3</td>\n",
       "      <td>11.6</td>\n",
       "      <td>12.0</td>\n",
       "      <td>8.5</td>\n",
       "      <td>31.1</td>\n",
       "      <td>14.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>3</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,9</td>\n",
       "      <td>12,2</td>\n",
       "      <td>8,8</td>\n",
       "      <td>17,9</td>\n",
       "      <td>11,7</td>\n",
       "      <td>10.9</td>\n",
       "      <td>12.2</td>\n",
       "      <td>8.8</td>\n",
       "      <td>17.9</td>\n",
       "      <td>11.7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>4</td>\n",
       "      <td>CC(C)CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(SC)...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>10,5</td>\n",
       "      <td>11,3</td>\n",
       "      <td>8,5</td>\n",
       "      <td>10,2</td>\n",
       "      <td>11,0</td>\n",
       "      <td>10.5</td>\n",
       "      <td>11.3</td>\n",
       "      <td>8.5</td>\n",
       "      <td>10.2</td>\n",
       "      <td>11.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>https://doi.org/10.1016/j.bmcl.2021.128382</td>\n",
       "      <td>5</td>\n",
       "      <td>COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...</td>\n",
       "      <td>Atywność [nM]</td>\n",
       "      <td>89,5</td>\n",
       "      <td>92,7</td>\n",
       "      <td>52,8</td>\n",
       "      <td>77,8</td>\n",
       "      <td>99,4</td>\n",
       "      <td>89.5</td>\n",
       "      <td>92.7</td>\n",
       "      <td>52.8</td>\n",
       "      <td>77.8</td>\n",
       "      <td>99.4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                               Publikacja DOI Numer związku w publikacji  \\\n",
       "0  https://doi.org/10.1016/j.bmcl.2021.128382                          1   \n",
       "1  https://doi.org/10.1016/j.bmcl.2021.128382                          2   \n",
       "2  https://doi.org/10.1016/j.bmcl.2021.128382                          3   \n",
       "3  https://doi.org/10.1016/j.bmcl.2021.128382                          4   \n",
       "4  https://doi.org/10.1016/j.bmcl.2021.128382                          5   \n",
       "\n",
       "                                              SMILES  Atywność [nM]   A549  \\\n",
       "0  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  10,8    \n",
       "1  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  11,6    \n",
       "2  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  10,9    \n",
       "3  CC(C)CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(SC)...  Atywność [nM]  10,5    \n",
       "4  COc2c3C1=CC=C(SC)C(=O)C=C1[C@H](CCc3cc(OC)c2OC...  Atywność [nM]  89,5    \n",
       "\n",
       "   MCF-7   LoVo LoVo/DX BALB/3T3  A549_float  MCF-7_float  LoVo_float  \\\n",
       "0  10,3    6,5    54,9     10,2         10.8         10.3         6.5   \n",
       "1  12,0    8,5     31.1     14.3        11.6         12.0         8.5   \n",
       "2  12,2    8,8    17,9     11,7         10.9         12.2         8.8   \n",
       "3  11,3    8,5    10,2     11,0         10.5         11.3         8.5   \n",
       "4  92,7   52,8    77,8     99,4         89.5         92.7        52.8   \n",
       "\n",
       "   LoVo/DX_float  BALB/3T3_float  \n",
       "0           54.9            10.2  \n",
       "1           31.1            14.3  \n",
       "2           17.9            11.7  \n",
       "3           10.2            11.0  \n",
       "4           77.8            99.4  "
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "file.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "b0123581",
   "metadata": {},
   "outputs": [],
   "source": [
    "file.to_excel(r'.\\Data\\Kolchicyna_prepared_data.xlsx')"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.15"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}