{
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   "source": [
    "# Data Sets"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5842085e",
   "metadata": {},
   "source": [
    "## XXX Database\n",
    "\n",
    "### Abstract\n",
    "The XXX data set is a multivariate data set used for efficient and accurate density-based prediction of\n",
    "macromolecular molecular properties. This data sets consists of 11 different types of Information-theoretic approach quantities (ITA). The rows being the ITA values and the columns being: Shannon, Fisher, Fisher', GBP, E2, E3, R2, R3, G1, G2, G3, iso,\taniso.\n",
    "\n",
    "### Download\n",
    "- [Polar](./data/polar.csv1)\n",
    "- [nmr](./data/nmr_O.csv1)\n",
    "- [nucleophiles and electrophiles](./data/nucleophiles_and_electrophiles.xlsx1)\n",
    "- Currently covered [nucleophiles and electrophiles](./data/nucleophiles_and_electrophiles.zip1) molecule .xyz files.\n",
    "\n",
    "### How to cite\n",
    "When using this dataset, please make sure to cite the following two papers:\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "9d15caae",
   "metadata": {},
   "outputs": [],
   "source": [
    "from mlita import datasets\n",
    "\n",
    "# import some data to play with\n",
    "#zhaos = datasets.load_zhaos()\n",
    "#X = zhaos.data[:, :2]  # we only take the first two features.\n",
    "#y = zhaos.target"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b7be344f",
   "metadata": {},
   "source": [
    "## Mayr's Database\n",
    "\n",
    "\n",
    "### Abstract\n",
    "[Mayr's Database Of Reactivity Parameters](https://www.cup.lmu.de/oc/mayr/reaktionsdatenbank/) currently the database contains the reactivity parameters of 1256 nucleophiles and 344 electrophiles.\n",
    "\n",
    "According to $log\\ k20°C = sN(N + E)$\n",
    "\n",
    "### Download\n",
    "- Currently covered [nucleophiles](./data/nucleophiles.zip) molecule .xyz files.\n",
    "\n",
    "- Currently covered [electronphiles](./data/electronphiles.zip) molecule .xyz files. \n",
    "\n",
    "- Covered [nucleophiles](./data/nucleophiles.csv) range: -8.80 ≤ N ≤ 30.82\n",
    "\n",
    "- Covered [electrophiles](./data/electrophiles.csv) range: -29.60 ≤ E ≤ 8.02 "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "6e0df5ef",
   "metadata": {},
   "outputs": [],
   "source": [
    "from mlita import datasets\n",
    "\n",
    "# import some data to play with\n",
    "#mayrs = datasets.load_mayrs()\n",
    "#X = mayrs.data[:, :2]  # we only take the first two features.\n",
    "#y = mayrs.target"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "940a29af",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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