add morgan fp extractor and smiles extractor from PubChem

Drug/Dataset/Smiles/extract_smiles.ipynb

@@ -0,0 +1,97 @@
+{
+ "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": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "base",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.7"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}