{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "b6059109",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "38498646",
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "df = pd.read_excel(\"./EC_antibiotic.xlsx\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "c15ce735",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\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>COADD_ID</th>\n",
       "      <th>INHIB_AVE</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>HIT</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CO-ADD:0303753</td>\n",
       "      <td>93.09</td>\n",
       "      <td>N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CO-ADD:0307303</td>\n",
       "      <td>100.26</td>\n",
       "      <td>C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CO-ADD:0240410</td>\n",
       "      <td>100.00</td>\n",
       "      <td>C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CO-ADD:0242617</td>\n",
       "      <td>56.74</td>\n",
       "      <td>c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CO-ADD:0237159</td>\n",
       "      <td>100.66</td>\n",
       "      <td>C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...</td>\n",
       "      <td>1.0</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>82753</th>\n",
       "      <td>CO-ADD:0254726</td>\n",
       "      <td>NaN</td>\n",
       "      <td>N12C(SC(C(C)C)=N1)=NC(O)=CC2=O</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82754</th>\n",
       "      <td>CO-ADD:0255128</td>\n",
       "      <td>NaN</td>\n",
       "      <td>S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82755</th>\n",
       "      <td>CO-ADD:0254376</td>\n",
       "      <td>NaN</td>\n",
       "      <td>N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82756</th>\n",
       "      <td>CO-ADD:0252344</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82757</th>\n",
       "      <td>CO-ADD:0252267</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>82758 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "             COADD_ID  INHIB_AVE  \\\n",
       "0      CO-ADD:0303753      93.09   \n",
       "1      CO-ADD:0307303     100.26   \n",
       "2      CO-ADD:0240410     100.00   \n",
       "3      CO-ADD:0242617      56.74   \n",
       "4      CO-ADD:0237159     100.66   \n",
       "...               ...        ...   \n",
       "82753  CO-ADD:0254726        NaN   \n",
       "82754  CO-ADD:0255128        NaN   \n",
       "82755  CO-ADD:0254376        NaN   \n",
       "82756  CO-ADD:0252344        NaN   \n",
       "82757  CO-ADD:0252267        NaN   \n",
       "\n",
       "                                                  SMILES  HIT  \n",
       "0      N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...  1.0  \n",
       "1      C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...  1.0  \n",
       "2      C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...  1.0  \n",
       "3                  c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O  1.0  \n",
       "4      C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...  1.0  \n",
       "...                                                  ...  ...  \n",
       "82753                     N12C(SC(C(C)C)=N1)=NC(O)=CC2=O  NaN  \n",
       "82754  S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...  NaN  \n",
       "82755  N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...  NaN  \n",
       "82756  C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...  NaN  \n",
       "82757      c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3  NaN  \n",
       "\n",
       "[82758 rows x 4 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b18f66b6",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_new = df.drop_duplicates('SMILES')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "294e3364",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_save = df_new.fillna(0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "cf2602d6",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_save.to_csv(\"./EC_antibiotic_correctinfo.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "10f2eb54",
   "metadata": {},
   "outputs": [],
   "source": [
    "questions = [\n",
    "    \"Does the proposed molecule {molecule} exhibit antibacterial activity against Escherichia coli?\",\n",
    "    \"Is {molecule} capable of inhibiting the growth or survival of E. coli?\",\n",
    "    \"Can {molecule} effectively kill or suppress Escherichia coli cells?\",\n",
    "    \"Does {molecule} demonstrate bactericidal effects against E. coli in vitro?\",\n",
    "    \"Is Escherichia coli susceptible to treatment with the compound {molecule}?\",\n",
    "    \"Can exposure to {molecule} lead to reduced viability of E. coli?\",\n",
    "    \"Does {molecule} show antimicrobial efficacy specifically against Escherichia coli strains?\",\n",
    "    \"Is {molecule} effective in eliminating E. coli under experimental conditions?\",\n",
    "    \"Can {molecule} act as an antibacterial agent targeting Escherichia coli?\",\n",
    "    \"Does treatment with {molecule} result in bacteriostatic or bactericidal effects on E. coli?\"\n",
    "]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "be4cc8f5",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>COADD_ID</th>\n",
       "      <th>INHIB_AVE</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>HIT</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CO-ADD:0303753</td>\n",
       "      <td>93.09</td>\n",
       "      <td>N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...</td>\n",
       "      <td>1.0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CO-ADD:0307303</td>\n",
       "      <td>100.26</td>\n",
       "      <td>C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CO-ADD:0240410</td>\n",
       "      <td>100.00</td>\n",
       "      <td>C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CO-ADD:0242617</td>\n",
       "      <td>56.74</td>\n",
       "      <td>c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CO-ADD:0237159</td>\n",
       "      <td>100.66</td>\n",
       "      <td>C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...</td>\n",
       "      <td>1.0</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>82753</th>\n",
       "      <td>CO-ADD:0254726</td>\n",
       "      <td>0.00</td>\n",
       "      <td>N12C(SC(C(C)C)=N1)=NC(O)=CC2=O</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82754</th>\n",
       "      <td>CO-ADD:0255128</td>\n",
       "      <td>0.00</td>\n",
       "      <td>S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82755</th>\n",
       "      <td>CO-ADD:0254376</td>\n",
       "      <td>0.00</td>\n",
       "      <td>N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82756</th>\n",
       "      <td>CO-ADD:0252344</td>\n",
       "      <td>0.00</td>\n",
       "      <td>C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82757</th>\n",
       "      <td>CO-ADD:0252267</td>\n",
       "      <td>0.00</td>\n",
       "      <td>c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>82080 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "             COADD_ID  INHIB_AVE  \\\n",
       "0      CO-ADD:0303753      93.09   \n",
       "1      CO-ADD:0307303     100.26   \n",
       "2      CO-ADD:0240410     100.00   \n",
       "3      CO-ADD:0242617      56.74   \n",
       "4      CO-ADD:0237159     100.66   \n",
       "...               ...        ...   \n",
       "82753  CO-ADD:0254726       0.00   \n",
       "82754  CO-ADD:0255128       0.00   \n",
       "82755  CO-ADD:0254376       0.00   \n",
       "82756  CO-ADD:0252344       0.00   \n",
       "82757  CO-ADD:0252267       0.00   \n",
       "\n",
       "                                                  SMILES  HIT  \n",
       "0      N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...  1.0  \n",
       "1      C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...  1.0  \n",
       "2      C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...  1.0  \n",
       "3                  c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O  1.0  \n",
       "4      C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...  1.0  \n",
       "...                                                  ...  ...  \n",
       "82753                     N12C(SC(C(C)C)=N1)=NC(O)=CC2=O  0.0  \n",
       "82754  S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...  0.0  \n",
       "82755  N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...  0.0  \n",
       "82756  C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...  0.0  \n",
       "82757      c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3  0.0  \n",
       "\n",
       "[82080 rows x 4 columns]"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_save"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "e9698345",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "np.random.seed(2024)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "a298e333",
   "metadata": {},
   "outputs": [],
   "source": [
    "from tqdm import tqdm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "e545da5a",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 82080/82080 [00:04<00:00, 18390.14it/s]\n"
     ]
    }
   ],
   "source": [
    "question = []\n",
    "answer = []\n",
    "for item in tqdm(df_save.index):\n",
    "    smile = df_save.loc[item]['SMILES']\n",
    "    ques = np.random.choice(questions)\n",
    "    ques = ques.format(molecule = smile)\n",
    "    question.append(ques)\n",
    "    \n",
    "    if df_save.loc[item]['HIT'] ==1:\n",
    "        answer.append('Yes')\n",
    "    else:\n",
    "        answer.append('No')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "70ded6ff",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_save['question'] = question\n",
    "df_save['answer'] = answer"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "464476d6",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>COADD_ID</th>\n",
       "      <th>INHIB_AVE</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>HIT</th>\n",
       "      <th>question</th>\n",
       "      <th>answer</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CO-ADD:0303753</td>\n",
       "      <td>93.09</td>\n",
       "      <td>N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Can N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=...</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CO-ADD:0307303</td>\n",
       "      <td>100.26</td>\n",
       "      <td>C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Does the proposed molecule C(C(O)=O)(=CN(CC)c1...</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CO-ADD:0240410</td>\n",
       "      <td>100.00</td>\n",
       "      <td>C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Does the proposed molecule C(C#N)(C1c2ccc(Br)s...</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CO-ADD:0242617</td>\n",
       "      <td>56.74</td>\n",
       "      <td>c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Is Escherichia coli susceptible to treatment w...</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CO-ADD:0237159</td>\n",
       "      <td>100.66</td>\n",
       "      <td>C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Is C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=...</td>\n",
       "      <td>Yes</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",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82753</th>\n",
       "      <td>CO-ADD:0254726</td>\n",
       "      <td>0.00</td>\n",
       "      <td>N12C(SC(C(C)C)=N1)=NC(O)=CC2=O</td>\n",
       "      <td>0.0</td>\n",
       "      <td>Is N12C(SC(C(C)C)=N1)=NC(O)=CC2=O capable of i...</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82754</th>\n",
       "      <td>CO-ADD:0255128</td>\n",
       "      <td>0.00</td>\n",
       "      <td>S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>Does the proposed molecule S(=O)(=O)(c1ccc(cc1...</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82755</th>\n",
       "      <td>CO-ADD:0254376</td>\n",
       "      <td>0.00</td>\n",
       "      <td>N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>Can N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(ccc...</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82756</th>\n",
       "      <td>CO-ADD:0252344</td>\n",
       "      <td>0.00</td>\n",
       "      <td>C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>Can C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)...</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82757</th>\n",
       "      <td>CO-ADD:0252267</td>\n",
       "      <td>0.00</td>\n",
       "      <td>c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>Does the proposed molecule c1(C#N)c(CCC(C2)C(C...</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>82080 rows × 6 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "             COADD_ID  INHIB_AVE  \\\n",
       "0      CO-ADD:0303753      93.09   \n",
       "1      CO-ADD:0307303     100.26   \n",
       "2      CO-ADD:0240410     100.00   \n",
       "3      CO-ADD:0242617      56.74   \n",
       "4      CO-ADD:0237159     100.66   \n",
       "...               ...        ...   \n",
       "82753  CO-ADD:0254726       0.00   \n",
       "82754  CO-ADD:0255128       0.00   \n",
       "82755  CO-ADD:0254376       0.00   \n",
       "82756  CO-ADD:0252344       0.00   \n",
       "82757  CO-ADD:0252267       0.00   \n",
       "\n",
       "                                                  SMILES  HIT  \\\n",
       "0      N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=O)[O...  1.0   \n",
       "1      C(C(O)=O)(=CN(CC)c1c2cc(c(N(CC3)CCN3C(=S)NC(=O...  1.0   \n",
       "2      C(C#N)(C1c2ccc(Br)s2)=C(N)N(C(CCCC3=O)=C13)c4c...  1.0   \n",
       "3                  c(CN(CC1)CCN1C)(cc(Br)c(c23)cccn2)c3O  1.0   \n",
       "4      C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C...  1.0   \n",
       "...                                                  ...  ...   \n",
       "82753                     N12C(SC(C(C)C)=N1)=NC(O)=CC2=O  0.0   \n",
       "82754  S(=O)(=O)(c1ccc(cc1)C)N(Cc2ccccc2)c3ccccc3C(=O...  0.0   \n",
       "82755  N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(cccc4Cl...  0.0   \n",
       "82756  C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)SC(=...  0.0   \n",
       "82757      c1(C#N)c(CCC(C2)C(C)(C)C)c2sc1\\N=C\\c(cccn3)c3  0.0   \n",
       "\n",
       "                                                question answer  \n",
       "0      Can N1(c2cccc(OC)c2)C(=O)NC(\\C(=C/c(ccc3[N+](=...    Yes  \n",
       "1      Does the proposed molecule C(C(O)=O)(=CN(CC)c1...    Yes  \n",
       "2      Does the proposed molecule C(C#N)(C1c2ccc(Br)s...    Yes  \n",
       "3      Is Escherichia coli susceptible to treatment w...    Yes  \n",
       "4      Is C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=...    Yes  \n",
       "...                                                  ...    ...  \n",
       "82753  Is N12C(SC(C(C)C)=N1)=NC(O)=CC2=O capable of i...     No  \n",
       "82754  Does the proposed molecule S(=O)(=O)(c1ccc(cc1...     No  \n",
       "82755  Can N1(c2ccccc2)\\C(=N/c3ccccc3)\\S\\C(=C/c4c(ccc...     No  \n",
       "82756  Can C12(c3c(cccc3)C(=NN1c4ccccc4)c5ccc(cc5)Cl)...     No  \n",
       "82757  Does the proposed molecule c1(C#N)c(CCC(C2)C(C...     No  \n",
       "\n",
       "[82080 rows x 6 columns]"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_save"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "63729449",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_test = df_save.sample(n=3000,random_state=2024)\n",
    "df_test.to_csv(\"./ec_test\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "53656d4a",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_save.loc[~df_save.index.isin(df_test.index)].to_csv(\"./ec_train\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "a2dc37f7",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_test.to_json(\n",
    "    './ec_test.json',\n",
    "    orient='records',\n",
    "    indent=2)\n",
    "df_save.loc[~df_save.index.isin(df_test.index)].to_json(\n",
    "    './ec_train.json',\n",
    "    orient='records',\n",
    "    indent=2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "6a17842a",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_test['_id'] = list(df_test.index)\n",
    "df_test.to_json(\n",
    "    './ec_test.json',\n",
    "    orient='records',\n",
    "    indent=2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "id": "e0a2b337",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_3386857/3483380234.py:2: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  df_train['_id'] = list(df_train.index)\n"
     ]
    }
   ],
   "source": [
    "df_train = df_save.loc[~df_save.index.isin(df_test.index)]\n",
    "df_train['_id'] = list(df_train.index)\n",
    "df_train.to_json(\n",
    "    './ec_train.json',\n",
    "    orient='records',\n",
    "    indent=2)"
   ]
  }
 ],
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