Drug-combination-synergy/Drug/Dataset/Smiles/extract_smiles.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import requests"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n",
    "url = 'https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/vioxx/property/CanonicalSMILES/TXT'\n",
    "data = '''{\n",
    "  \"query\": {\n",
    "    \"bool\": {\n",
    "      \"must\": [\n",
    "        {\n",
    "          \"text\": {\n",
    "            \"record.document\": \"SOME_JOURNAL\"\n",
    "          }\n",
    "        },\n",
    "        {\n",
    "          \"text\": {\n",
    "            \"record.articleTitle\": \"farmers\"\n",
    "          }\n",
    "        }\n",
    "      ],\n",
    "      \"must_not\": [],\n",
    "      \"should\": []\n",
    "    }\n",
    "  },\n",
    "  \"from\": 0,\n",
    "  \"size\": 50,\n",
    "  \"sort\": [],\n",
    "  \"facets\": {}\n",
    "}'''\n",
    "response = requests.post(url, data=data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "200\n",
      "CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(response.status_code)\n",
    "print(response.text)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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