{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "973482e4",
   "metadata": {},
   "source": [
    "## Pandas读取数据"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "beb98a6b",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "76818406",
   "metadata": {},
   "source": [
    "## CSV文件的读取与保存"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "682bdd7c",
   "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>Molecule Name</th>\n",
       "      <th>Molecule Max Phase</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>#RO5 Violations</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>Compound Key</th>\n",
       "      <th>Smiles</th>\n",
       "      <th>Standard Type</th>\n",
       "      <th>Standard Relation</th>\n",
       "      <th>...</th>\n",
       "      <th>Target ChEMBL ID</th>\n",
       "      <th>Target Name</th>\n",
       "      <th>Target Organism</th>\n",
       "      <th>Target Type</th>\n",
       "      <th>Document ChEMBL ID</th>\n",
       "      <th>Source ID</th>\n",
       "      <th>Source Description</th>\n",
       "      <th>Document Journal</th>\n",
       "      <th>Document Year</th>\n",
       "      <th>Cell ChEMBL ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL465295</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>371.39</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.89</td>\n",
       "      <td>29</td>\n",
       "      <td>CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1221246</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>Bioorg. Med. Chem. Lett.</td>\n",
       "      <td>2010.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL385800</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>216.02</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.13</td>\n",
       "      <td>50</td>\n",
       "      <td>Clc1cc(Cl)c2C(=O)C(=O)Nc2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL222190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>43</td>\n",
       "      <td>Clc1cccc2C(=O)C(=O)Nc12</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL327012</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>33</td>\n",
       "      <td>Clc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL222660</td>\n",
       "      <td>5-METHOXYISATIN</td>\n",
       "      <td>0</td>\n",
       "      <td>177.16</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.83</td>\n",
       "      <td>31</td>\n",
       "      <td>COc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</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>1753</th>\n",
       "      <td>CHEMBL105</td>\n",
       "      <td>MITOMYCIN</td>\n",
       "      <td>4</td>\n",
       "      <td>334.33</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.65</td>\n",
       "      <td>Mitomycin C</td>\n",
       "      <td>CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1754</th>\n",
       "      <td>CHEMBL1064</td>\n",
       "      <td>SIMVASTATIN</td>\n",
       "      <td>4</td>\n",
       "      <td>418.57</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.59</td>\n",
       "      <td>simvastatin</td>\n",
       "      <td>CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1755</th>\n",
       "      <td>CHEMBL841</td>\n",
       "      <td>LOPERAMIDE</td>\n",
       "      <td>4</td>\n",
       "      <td>477.05</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.09</td>\n",
       "      <td>loperamide</td>\n",
       "      <td>CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1756</th>\n",
       "      <td>CHEMBL196</td>\n",
       "      <td>ASCORBIC ACID</td>\n",
       "      <td>4</td>\n",
       "      <td>176.12</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.41</td>\n",
       "      <td>ascorbic acid</td>\n",
       "      <td>OC[C@H](O)[C@H]1OC(=O)C(=C1O)O</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1757</th>\n",
       "      <td>CHEMBL741</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>4</td>\n",
       "      <td>256.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.01</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1758 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     Molecule ChEMBL ID    Molecule Name  Molecule Max Phase  \\\n",
       "0          CHEMBL465295              NaN                   0   \n",
       "1          CHEMBL385800              NaN                   0   \n",
       "2          CHEMBL222190              NaN                   0   \n",
       "3          CHEMBL327012              NaN                   0   \n",
       "4          CHEMBL222660  5-METHOXYISATIN                   0   \n",
       "...                 ...              ...                 ...   \n",
       "1753          CHEMBL105        MITOMYCIN                   4   \n",
       "1754         CHEMBL1064      SIMVASTATIN                   4   \n",
       "1755          CHEMBL841       LOPERAMIDE                   4   \n",
       "1756          CHEMBL196    ASCORBIC ACID                   4   \n",
       "1757          CHEMBL741      LAMOTRIGINE                   4   \n",
       "\n",
       "      Molecular Weight  #RO5 Violations  AlogP   Compound Key  \\\n",
       "0               371.39              0.0   1.89             29   \n",
       "1               216.02              0.0   2.13             50   \n",
       "2               181.58              0.0   1.47             43   \n",
       "3               181.58              0.0   1.47             33   \n",
       "4               177.16              0.0   0.83             31   \n",
       "...                ...              ...    ...            ...   \n",
       "1753            334.33              0.0  -1.65    Mitomycin C   \n",
       "1754            418.57              0.0   4.59    simvastatin   \n",
       "1755            477.05              1.0   5.09     loperamide   \n",
       "1756            176.12              0.0  -1.41  ascorbic acid   \n",
       "1757            256.10              0.0   2.01    LAMOTRIGINE   \n",
       "\n",
       "                                                 Smiles Standard Type  \\\n",
       "0     CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...            Ki   \n",
       "1                           Clc1cc(Cl)c2C(=O)C(=O)Nc2c1            Ki   \n",
       "2                               Clc1cccc2C(=O)C(=O)Nc12            Ki   \n",
       "3                               Clc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "4                               COc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "...                                                 ...           ...   \n",
       "1753  CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...            Ki   \n",
       "1754  CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...            Ki   \n",
       "1755  CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...            Ki   \n",
       "1756                     OC[C@H](O)[C@H]1OC(=O)C(=C1O)O            Ki   \n",
       "1757                       Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl            Ki   \n",
       "\n",
       "     Standard Relation  ...  Target ChEMBL ID           Target Name  \\\n",
       "0                  NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "2                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "3                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "4                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "...                ...  ...               ...                   ...   \n",
       "1753               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1754               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1755               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1756               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1757               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "\n",
       "      Target Organism     Target Type Document ChEMBL ID Source ID  \\\n",
       "0        Homo sapiens  SINGLE PROTEIN      CHEMBL1221246         1   \n",
       "1        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "2        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "3        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "4        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "...               ...             ...                ...       ...   \n",
       "1753     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1754     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1755     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1756     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1757     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "\n",
       "         Source Description          Document Journal  Document Year  \\\n",
       "0     Scientific Literature  Bioorg. Med. Chem. Lett.         2010.0   \n",
       "1     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "2     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "3     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "4     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "...                     ...                       ...            ...   \n",
       "1753             DrugMatrix                       NaN            NaN   \n",
       "1754             DrugMatrix                       NaN            NaN   \n",
       "1755             DrugMatrix                       NaN            NaN   \n",
       "1756             DrugMatrix                       NaN            NaN   \n",
       "1757             DrugMatrix                       NaN            NaN   \n",
       "\n",
       "      Cell ChEMBL ID  \n",
       "0                NaN  \n",
       "1                NaN  \n",
       "2                NaN  \n",
       "3                NaN  \n",
       "4                NaN  \n",
       "...              ...  \n",
       "1753   CHEMBL3307715  \n",
       "1754   CHEMBL3307715  \n",
       "1755   CHEMBL3307715  \n",
       "1756   CHEMBL3307715  \n",
       "1757   CHEMBL3307715  \n",
       "\n",
       "[1758 rows x 41 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# 读取CSV文件\n",
    "data = pd.read_csv('output.csv')\n",
    "# 查看数据\n",
    "data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "2c72ff5c",
   "metadata": {},
   "outputs": [],
   "source": [
    "data.to_csv('output1.csv',index=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "d98130c9",
   "metadata": {},
   "outputs": [],
   "source": [
    "data.to_csv('output2.csv',index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "3fd5ac0f",
   "metadata": {},
   "outputs": [],
   "source": [
    "data.to_csv('output3.csv', encoding='utf-8', index=False, sep=';')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "id": "3a7a6bba",
   "metadata": {},
   "outputs": [],
   "source": [
    "data.to_csv('output4.csv', encoding='GBK', index=False, sep=';')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "f8467281",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\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>Molecule ChEMBL ID</th>\n",
       "      <th>Molecule Name</th>\n",
       "      <th>Molecule Max Phase</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>#RO5 Violations</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>Compound Key</th>\n",
       "      <th>Smiles</th>\n",
       "      <th>Standard Type</th>\n",
       "      <th>Standard Relation</th>\n",
       "      <th>...</th>\n",
       "      <th>Target ChEMBL ID</th>\n",
       "      <th>Target Name</th>\n",
       "      <th>Target Organism</th>\n",
       "      <th>Target Type</th>\n",
       "      <th>Document ChEMBL ID</th>\n",
       "      <th>Source ID</th>\n",
       "      <th>Source Description</th>\n",
       "      <th>Document Journal</th>\n",
       "      <th>Document Year</th>\n",
       "      <th>Cell ChEMBL ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL465295</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>371.39</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.89</td>\n",
       "      <td>29</td>\n",
       "      <td>CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1221246</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>Bioorg. Med. Chem. Lett.</td>\n",
       "      <td>2010.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL385800</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>216.02</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.13</td>\n",
       "      <td>50</td>\n",
       "      <td>Clc1cc(Cl)c2C(=O)C(=O)Nc2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL222190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>43</td>\n",
       "      <td>Clc1cccc2C(=O)C(=O)Nc12</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL327012</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>33</td>\n",
       "      <td>Clc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL222660</td>\n",
       "      <td>5-METHOXYISATIN</td>\n",
       "      <td>0</td>\n",
       "      <td>177.16</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.83</td>\n",
       "      <td>31</td>\n",
       "      <td>COc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</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>1753</th>\n",
       "      <td>CHEMBL105</td>\n",
       "      <td>MITOMYCIN</td>\n",
       "      <td>4</td>\n",
       "      <td>334.33</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.65</td>\n",
       "      <td>Mitomycin C</td>\n",
       "      <td>CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1754</th>\n",
       "      <td>CHEMBL1064</td>\n",
       "      <td>SIMVASTATIN</td>\n",
       "      <td>4</td>\n",
       "      <td>418.57</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.59</td>\n",
       "      <td>simvastatin</td>\n",
       "      <td>CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1755</th>\n",
       "      <td>CHEMBL841</td>\n",
       "      <td>LOPERAMIDE</td>\n",
       "      <td>4</td>\n",
       "      <td>477.05</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.09</td>\n",
       "      <td>loperamide</td>\n",
       "      <td>CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1756</th>\n",
       "      <td>CHEMBL196</td>\n",
       "      <td>ASCORBIC ACID</td>\n",
       "      <td>4</td>\n",
       "      <td>176.12</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.41</td>\n",
       "      <td>ascorbic acid</td>\n",
       "      <td>OC[C@H](O)[C@H]1OC(=O)C(=C1O)O</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1757</th>\n",
       "      <td>CHEMBL741</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>4</td>\n",
       "      <td>256.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.01</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1758 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     Molecule ChEMBL ID    Molecule Name  Molecule Max Phase  \\\n",
       "0          CHEMBL465295              NaN                   0   \n",
       "1          CHEMBL385800              NaN                   0   \n",
       "2          CHEMBL222190              NaN                   0   \n",
       "3          CHEMBL327012              NaN                   0   \n",
       "4          CHEMBL222660  5-METHOXYISATIN                   0   \n",
       "...                 ...              ...                 ...   \n",
       "1753          CHEMBL105        MITOMYCIN                   4   \n",
       "1754         CHEMBL1064      SIMVASTATIN                   4   \n",
       "1755          CHEMBL841       LOPERAMIDE                   4   \n",
       "1756          CHEMBL196    ASCORBIC ACID                   4   \n",
       "1757          CHEMBL741      LAMOTRIGINE                   4   \n",
       "\n",
       "      Molecular Weight  #RO5 Violations  AlogP   Compound Key  \\\n",
       "0               371.39              0.0   1.89             29   \n",
       "1               216.02              0.0   2.13             50   \n",
       "2               181.58              0.0   1.47             43   \n",
       "3               181.58              0.0   1.47             33   \n",
       "4               177.16              0.0   0.83             31   \n",
       "...                ...              ...    ...            ...   \n",
       "1753            334.33              0.0  -1.65    Mitomycin C   \n",
       "1754            418.57              0.0   4.59    simvastatin   \n",
       "1755            477.05              1.0   5.09     loperamide   \n",
       "1756            176.12              0.0  -1.41  ascorbic acid   \n",
       "1757            256.10              0.0   2.01    LAMOTRIGINE   \n",
       "\n",
       "                                                 Smiles Standard Type  \\\n",
       "0     CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...            Ki   \n",
       "1                           Clc1cc(Cl)c2C(=O)C(=O)Nc2c1            Ki   \n",
       "2                               Clc1cccc2C(=O)C(=O)Nc12            Ki   \n",
       "3                               Clc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "4                               COc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "...                                                 ...           ...   \n",
       "1753  CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...            Ki   \n",
       "1754  CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...            Ki   \n",
       "1755  CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...            Ki   \n",
       "1756                     OC[C@H](O)[C@H]1OC(=O)C(=C1O)O            Ki   \n",
       "1757                       Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl            Ki   \n",
       "\n",
       "     Standard Relation  ...  Target ChEMBL ID           Target Name  \\\n",
       "0                  NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "2                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "3                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "4                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "...                ...  ...               ...                   ...   \n",
       "1753               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1754               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1755               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1756               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1757               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "\n",
       "      Target Organism     Target Type Document ChEMBL ID Source ID  \\\n",
       "0        Homo sapiens  SINGLE PROTEIN      CHEMBL1221246         1   \n",
       "1        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "2        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "3        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "4        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "...               ...             ...                ...       ...   \n",
       "1753     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1754     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1755     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1756     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1757     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "\n",
       "         Source Description          Document Journal  Document Year  \\\n",
       "0     Scientific Literature  Bioorg. Med. Chem. Lett.         2010.0   \n",
       "1     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "2     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "3     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "4     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "...                     ...                       ...            ...   \n",
       "1753             DrugMatrix                       NaN            NaN   \n",
       "1754             DrugMatrix                       NaN            NaN   \n",
       "1755             DrugMatrix                       NaN            NaN   \n",
       "1756             DrugMatrix                       NaN            NaN   \n",
       "1757             DrugMatrix                       NaN            NaN   \n",
       "\n",
       "      Cell ChEMBL ID  \n",
       "0                NaN  \n",
       "1                NaN  \n",
       "2                NaN  \n",
       "3                NaN  \n",
       "4                NaN  \n",
       "...              ...  \n",
       "1753   CHEMBL3307715  \n",
       "1754   CHEMBL3307715  \n",
       "1755   CHEMBL3307715  \n",
       "1756   CHEMBL3307715  \n",
       "1757   CHEMBL3307715  \n",
       "\n",
       "[1758 rows x 41 columns]"
      ]
     },
     "execution_count": 35,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# 读取CSV文件\n",
    "data1 = pd.read_csv('output3.csv',sep=';')\n",
    "# 查看数据\n",
    "data1"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ac843c56",
   "metadata": {},
   "source": [
    "### Excel文件的读取与保存"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "cccd0009",
   "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>Molecule Name</th>\n",
       "      <th>Molecule Max Phase</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>#RO5 Violations</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>Compound Key</th>\n",
       "      <th>Smiles</th>\n",
       "      <th>Standard Type</th>\n",
       "      <th>Standard Relation</th>\n",
       "      <th>...</th>\n",
       "      <th>Target ChEMBL ID</th>\n",
       "      <th>Target Name</th>\n",
       "      <th>Target Organism</th>\n",
       "      <th>Target Type</th>\n",
       "      <th>Document ChEMBL ID</th>\n",
       "      <th>Source ID</th>\n",
       "      <th>Source Description</th>\n",
       "      <th>Document Journal</th>\n",
       "      <th>Document Year</th>\n",
       "      <th>Cell ChEMBL ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL465295</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>371.39</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.89</td>\n",
       "      <td>29</td>\n",
       "      <td>CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1221246</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>Bioorg. Med. Chem. Lett.</td>\n",
       "      <td>2010.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL385800</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>216.02</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.13</td>\n",
       "      <td>50</td>\n",
       "      <td>Clc1cc(Cl)c2C(=O)C(=O)Nc2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL222190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>43</td>\n",
       "      <td>Clc1cccc2C(=O)C(=O)Nc12</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL327012</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>33</td>\n",
       "      <td>Clc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL222660</td>\n",
       "      <td>5-METHOXYISATIN</td>\n",
       "      <td>0</td>\n",
       "      <td>177.16</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.83</td>\n",
       "      <td>31</td>\n",
       "      <td>COc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</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>1753</th>\n",
       "      <td>CHEMBL105</td>\n",
       "      <td>MITOMYCIN</td>\n",
       "      <td>4</td>\n",
       "      <td>334.33</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.65</td>\n",
       "      <td>Mitomycin C</td>\n",
       "      <td>CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1754</th>\n",
       "      <td>CHEMBL1064</td>\n",
       "      <td>SIMVASTATIN</td>\n",
       "      <td>4</td>\n",
       "      <td>418.57</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.59</td>\n",
       "      <td>simvastatin</td>\n",
       "      <td>CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1755</th>\n",
       "      <td>CHEMBL841</td>\n",
       "      <td>LOPERAMIDE</td>\n",
       "      <td>4</td>\n",
       "      <td>477.05</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.09</td>\n",
       "      <td>loperamide</td>\n",
       "      <td>CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1756</th>\n",
       "      <td>CHEMBL196</td>\n",
       "      <td>ASCORBIC ACID</td>\n",
       "      <td>4</td>\n",
       "      <td>176.12</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.41</td>\n",
       "      <td>ascorbic acid</td>\n",
       "      <td>OC[C@H](O)[C@H]1OC(=O)C(=C1O)O</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1757</th>\n",
       "      <td>CHEMBL741</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>4</td>\n",
       "      <td>256.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.01</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1758 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     Molecule ChEMBL ID    Molecule Name  Molecule Max Phase  \\\n",
       "0          CHEMBL465295              NaN                   0   \n",
       "1          CHEMBL385800              NaN                   0   \n",
       "2          CHEMBL222190              NaN                   0   \n",
       "3          CHEMBL327012              NaN                   0   \n",
       "4          CHEMBL222660  5-METHOXYISATIN                   0   \n",
       "...                 ...              ...                 ...   \n",
       "1753          CHEMBL105        MITOMYCIN                   4   \n",
       "1754         CHEMBL1064      SIMVASTATIN                   4   \n",
       "1755          CHEMBL841       LOPERAMIDE                   4   \n",
       "1756          CHEMBL196    ASCORBIC ACID                   4   \n",
       "1757          CHEMBL741      LAMOTRIGINE                   4   \n",
       "\n",
       "      Molecular Weight  #RO5 Violations  AlogP   Compound Key  \\\n",
       "0               371.39              0.0   1.89             29   \n",
       "1               216.02              0.0   2.13             50   \n",
       "2               181.58              0.0   1.47             43   \n",
       "3               181.58              0.0   1.47             33   \n",
       "4               177.16              0.0   0.83             31   \n",
       "...                ...              ...    ...            ...   \n",
       "1753            334.33              0.0  -1.65    Mitomycin C   \n",
       "1754            418.57              0.0   4.59    simvastatin   \n",
       "1755            477.05              1.0   5.09     loperamide   \n",
       "1756            176.12              0.0  -1.41  ascorbic acid   \n",
       "1757            256.10              0.0   2.01    LAMOTRIGINE   \n",
       "\n",
       "                                                 Smiles Standard Type  \\\n",
       "0     CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...            Ki   \n",
       "1                           Clc1cc(Cl)c2C(=O)C(=O)Nc2c1            Ki   \n",
       "2                               Clc1cccc2C(=O)C(=O)Nc12            Ki   \n",
       "3                               Clc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "4                               COc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "...                                                 ...           ...   \n",
       "1753  CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...            Ki   \n",
       "1754  CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...            Ki   \n",
       "1755  CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...            Ki   \n",
       "1756                     OC[C@H](O)[C@H]1OC(=O)C(=C1O)O            Ki   \n",
       "1757                       Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl            Ki   \n",
       "\n",
       "     Standard Relation  ...  Target ChEMBL ID           Target Name  \\\n",
       "0                  NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "2                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "3                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "4                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "...                ...  ...               ...                   ...   \n",
       "1753               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1754               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1755               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1756               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1757               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "\n",
       "      Target Organism     Target Type Document ChEMBL ID Source ID  \\\n",
       "0        Homo sapiens  SINGLE PROTEIN      CHEMBL1221246         1   \n",
       "1        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "2        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "3        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "4        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "...               ...             ...                ...       ...   \n",
       "1753     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1754     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1755     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1756     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1757     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "\n",
       "         Source Description          Document Journal  Document Year  \\\n",
       "0     Scientific Literature  Bioorg. Med. Chem. Lett.         2010.0   \n",
       "1     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "2     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "3     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "4     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "...                     ...                       ...            ...   \n",
       "1753             DrugMatrix                       NaN            NaN   \n",
       "1754             DrugMatrix                       NaN            NaN   \n",
       "1755             DrugMatrix                       NaN            NaN   \n",
       "1756             DrugMatrix                       NaN            NaN   \n",
       "1757             DrugMatrix                       NaN            NaN   \n",
       "\n",
       "      Cell ChEMBL ID  \n",
       "0                NaN  \n",
       "1                NaN  \n",
       "2                NaN  \n",
       "3                NaN  \n",
       "4                NaN  \n",
       "...              ...  \n",
       "1753   CHEMBL3307715  \n",
       "1754   CHEMBL3307715  \n",
       "1755   CHEMBL3307715  \n",
       "1756   CHEMBL3307715  \n",
       "1757   CHEMBL3307715  \n",
       "\n",
       "[1758 rows x 41 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# 读取 Excel 文件\n",
    "data_excel = pd.read_excel('output.xlsx')\n",
    "data_excel"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "09110d1a",
   "metadata": {},
   "source": [
    "在这个示例中，我们使用read_excel()函数来读取Excel文件中的数据，并将数据加载到一个DataFrame对象中。sheet_name参数用于指定要读取的工作表名称。如果省略此参数，则默认读取第一个工作表。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "eeaeade9",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\l'r's\\AppData\\Local\\conda\\conda\\envs\\python38\\lib\\site-packages\\pandas\\util\\_decorators.py:211: FutureWarning: the 'encoding' keyword is deprecated and will be removed in a future version. Please take steps to stop the use of 'encoding'\n",
      "  return func(*args, **kwargs)\n"
     ]
    }
   ],
   "source": [
    "data.to_excel('output5.xlsx', encoding='GBK', index=False, sheet_name='Sheet1')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "d1950caf",
   "metadata": {},
   "outputs": [],
   "source": [
    "data_excel.to_excel('output5.xlsx', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "bdd897ec",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\l'r's\\AppData\\Local\\conda\\conda\\envs\\python38\\lib\\site-packages\\pandas\\util\\_decorators.py:211: FutureWarning: the 'encoding' keyword is deprecated and will be removed in a future version. Please take steps to stop the use of 'encoding'\n",
      "  return func(*args, **kwargs)\n"
     ]
    }
   ],
   "source": [
    "data_excel.to_excel('output6.xlsx', encoding='GBK', index=False, sheet_name='Sheet2')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "e3f57ea1",
   "metadata": {},
   "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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       "        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>Molecule Name</th>\n",
       "      <th>Molecule Max Phase</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>#RO5 Violations</th>\n",
       "      <th>AlogP</th>\n",
       "      <th>Compound Key</th>\n",
       "      <th>Smiles</th>\n",
       "      <th>Standard Type</th>\n",
       "      <th>Standard Relation</th>\n",
       "      <th>...</th>\n",
       "      <th>Target ChEMBL ID</th>\n",
       "      <th>Target Name</th>\n",
       "      <th>Target Organism</th>\n",
       "      <th>Target Type</th>\n",
       "      <th>Document ChEMBL ID</th>\n",
       "      <th>Source ID</th>\n",
       "      <th>Source Description</th>\n",
       "      <th>Document Journal</th>\n",
       "      <th>Document Year</th>\n",
       "      <th>Cell ChEMBL ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL465295</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>371.39</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.89</td>\n",
       "      <td>29</td>\n",
       "      <td>CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1221246</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>Bioorg. Med. Chem. Lett.</td>\n",
       "      <td>2010.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL385800</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>216.02</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.13</td>\n",
       "      <td>50</td>\n",
       "      <td>Clc1cc(Cl)c2C(=O)C(=O)Nc2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL222190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>43</td>\n",
       "      <td>Clc1cccc2C(=O)C(=O)Nc12</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL327012</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>181.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.47</td>\n",
       "      <td>33</td>\n",
       "      <td>Clc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL222660</td>\n",
       "      <td>5-METHOXYISATIN</td>\n",
       "      <td>0</td>\n",
       "      <td>177.16</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.83</td>\n",
       "      <td>31</td>\n",
       "      <td>COc1ccc2NC(=O)C(=O)c2c1</td>\n",
       "      <td>Ki</td>\n",
       "      <td>'&gt;'</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1144473</td>\n",
       "      <td>1</td>\n",
       "      <td>Scientific Literature</td>\n",
       "      <td>J. Med. Chem.</td>\n",
       "      <td>2007.0</td>\n",
       "      <td>NaN</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>1753</th>\n",
       "      <td>CHEMBL105</td>\n",
       "      <td>MITOMYCIN</td>\n",
       "      <td>4</td>\n",
       "      <td>334.33</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.65</td>\n",
       "      <td>Mitomycin C</td>\n",
       "      <td>CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1754</th>\n",
       "      <td>CHEMBL1064</td>\n",
       "      <td>SIMVASTATIN</td>\n",
       "      <td>4</td>\n",
       "      <td>418.57</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.59</td>\n",
       "      <td>simvastatin</td>\n",
       "      <td>CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1755</th>\n",
       "      <td>CHEMBL841</td>\n",
       "      <td>LOPERAMIDE</td>\n",
       "      <td>4</td>\n",
       "      <td>477.05</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.09</td>\n",
       "      <td>loperamide</td>\n",
       "      <td>CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1756</th>\n",
       "      <td>CHEMBL196</td>\n",
       "      <td>ASCORBIC ACID</td>\n",
       "      <td>4</td>\n",
       "      <td>176.12</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.41</td>\n",
       "      <td>ascorbic acid</td>\n",
       "      <td>OC[C@H](O)[C@H]1OC(=O)C(=C1O)O</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1757</th>\n",
       "      <td>CHEMBL741</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>4</td>\n",
       "      <td>256.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.01</td>\n",
       "      <td>LAMOTRIGINE</td>\n",
       "      <td>Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl</td>\n",
       "      <td>Ki</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>CHEMBL1909046</td>\n",
       "      <td>15</td>\n",
       "      <td>DrugMatrix</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHEMBL3307715</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1758 rows × 41 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     Molecule ChEMBL ID    Molecule Name  Molecule Max Phase  \\\n",
       "0          CHEMBL465295              NaN                   0   \n",
       "1          CHEMBL385800              NaN                   0   \n",
       "2          CHEMBL222190              NaN                   0   \n",
       "3          CHEMBL327012              NaN                   0   \n",
       "4          CHEMBL222660  5-METHOXYISATIN                   0   \n",
       "...                 ...              ...                 ...   \n",
       "1753          CHEMBL105        MITOMYCIN                   4   \n",
       "1754         CHEMBL1064      SIMVASTATIN                   4   \n",
       "1755          CHEMBL841       LOPERAMIDE                   4   \n",
       "1756          CHEMBL196    ASCORBIC ACID                   4   \n",
       "1757          CHEMBL741      LAMOTRIGINE                   4   \n",
       "\n",
       "      Molecular Weight  #RO5 Violations  AlogP   Compound Key  \\\n",
       "0               371.39              0.0   1.89             29   \n",
       "1               216.02              0.0   2.13             50   \n",
       "2               181.58              0.0   1.47             43   \n",
       "3               181.58              0.0   1.47             33   \n",
       "4               177.16              0.0   0.83             31   \n",
       "...                ...              ...    ...            ...   \n",
       "1753            334.33              0.0  -1.65    Mitomycin C   \n",
       "1754            418.57              0.0   4.59    simvastatin   \n",
       "1755            477.05              1.0   5.09     loperamide   \n",
       "1756            176.12              0.0  -1.41  ascorbic acid   \n",
       "1757            256.10              0.0   2.01    LAMOTRIGINE   \n",
       "\n",
       "                                                 Smiles Standard Type  \\\n",
       "0     CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H...            Ki   \n",
       "1                           Clc1cc(Cl)c2C(=O)C(=O)Nc2c1            Ki   \n",
       "2                               Clc1cccc2C(=O)C(=O)Nc12            Ki   \n",
       "3                               Clc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "4                               COc1ccc2NC(=O)C(=O)c2c1            Ki   \n",
       "...                                                 ...           ...   \n",
       "1753  CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(...            Ki   \n",
       "1754  CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)...            Ki   \n",
       "1755  CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccc...            Ki   \n",
       "1756                     OC[C@H](O)[C@H]1OC(=O)C(=C1O)O            Ki   \n",
       "1757                       Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl            Ki   \n",
       "\n",
       "     Standard Relation  ...  Target ChEMBL ID           Target Name  \\\n",
       "0                  NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "2                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "3                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "4                  '>'  ...         CHEMBL220  Acetylcholinesterase   \n",
       "...                ...  ...               ...                   ...   \n",
       "1753               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1754               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1755               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1756               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "1757               NaN  ...         CHEMBL220  Acetylcholinesterase   \n",
       "\n",
       "      Target Organism     Target Type Document ChEMBL ID Source ID  \\\n",
       "0        Homo sapiens  SINGLE PROTEIN      CHEMBL1221246         1   \n",
       "1        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "2        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "3        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "4        Homo sapiens  SINGLE PROTEIN      CHEMBL1144473         1   \n",
       "...               ...             ...                ...       ...   \n",
       "1753     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1754     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1755     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1756     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "1757     Homo sapiens  SINGLE PROTEIN      CHEMBL1909046        15   \n",
       "\n",
       "         Source Description          Document Journal  Document Year  \\\n",
       "0     Scientific Literature  Bioorg. Med. Chem. Lett.         2010.0   \n",
       "1     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "2     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "3     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "4     Scientific Literature             J. Med. Chem.         2007.0   \n",
       "...                     ...                       ...            ...   \n",
       "1753             DrugMatrix                       NaN            NaN   \n",
       "1754             DrugMatrix                       NaN            NaN   \n",
       "1755             DrugMatrix                       NaN            NaN   \n",
       "1756             DrugMatrix                       NaN            NaN   \n",
       "1757             DrugMatrix                       NaN            NaN   \n",
       "\n",
       "      Cell ChEMBL ID  \n",
       "0                NaN  \n",
       "1                NaN  \n",
       "2                NaN  \n",
       "3                NaN  \n",
       "4                NaN  \n",
       "...              ...  \n",
       "1753   CHEMBL3307715  \n",
       "1754   CHEMBL3307715  \n",
       "1755   CHEMBL3307715  \n",
       "1756   CHEMBL3307715  \n",
       "1757   CHEMBL3307715  \n",
       "\n",
       "[1758 rows x 41 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# 读取 Excel 文件\n",
    "data_excel2 = pd.read_excel('output6.xlsx', sheet_name='Sheet2')\n",
    "data_excel2"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9a23ec85",
   "metadata": {},
   "source": [
    "## 重复数据删除"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "e210b229",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  }
 ],
 "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": "3.8.5"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}