{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "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>num</th>\n",
       "      <th>name</th>\n",
       "      <th>p_np</th>\n",
       "      <th>smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>Propanolol</td>\n",
       "      <td>1</td>\n",
       "      <td>[Cl].CC(C)NCC(O)COc1cccc2ccccc12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>Terbutylchlorambucil</td>\n",
       "      <td>1</td>\n",
       "      <td>C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3</td>\n",
       "      <td>40730</td>\n",
       "      <td>1</td>\n",
       "      <td>c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "      <td>C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>5</td>\n",
       "      <td>cloxacillin</td>\n",
       "      <td>1</td>\n",
       "      <td>Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2045</th>\n",
       "      <td>2049</td>\n",
       "      <td>licostinel</td>\n",
       "      <td>1</td>\n",
       "      <td>C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2046</th>\n",
       "      <td>2050</td>\n",
       "      <td>ademetionine(adenosyl-methionine)</td>\n",
       "      <td>1</td>\n",
       "      <td>[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2047</th>\n",
       "      <td>2051</td>\n",
       "      <td>mesocarb</td>\n",
       "      <td>1</td>\n",
       "      <td>[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2048</th>\n",
       "      <td>2052</td>\n",
       "      <td>tofisoline</td>\n",
       "      <td>1</td>\n",
       "      <td>C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2049</th>\n",
       "      <td>2053</td>\n",
       "      <td>azidamfenicol</td>\n",
       "      <td>1</td>\n",
       "      <td>[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2050 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       num                               name  p_np  \\\n",
       "0        1                         Propanolol     1   \n",
       "1        2               Terbutylchlorambucil     1   \n",
       "2        3                              40730     1   \n",
       "3        4                                 24     1   \n",
       "4        5                        cloxacillin     1   \n",
       "...    ...                                ...   ...   \n",
       "2045  2049                         licostinel     1   \n",
       "2046  2050  ademetionine(adenosyl-methionine)     1   \n",
       "2047  2051                           mesocarb     1   \n",
       "2048  2052                         tofisoline     1   \n",
       "2049  2053                      azidamfenicol     1   \n",
       "\n",
       "                                                 smiles  \n",
       "0                      [Cl].CC(C)NCC(O)COc1cccc2ccccc12  \n",
       "1              C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl  \n",
       "2     c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...  \n",
       "3                      C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C  \n",
       "4     Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...  \n",
       "...                                                 ...  \n",
       "2045    C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl  \n",
       "2046  [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...  \n",
       "2047  [O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...  \n",
       "2048  C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...  \n",
       "2049  [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...  \n",
       "\n",
       "[2050 rows x 4 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df= pd.read_csv('BBBP.csv')\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "np.savetxt(r'bbbp.txt', df.smiles.values, fmt='%s')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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