notebooks/19_zinc_dataset_splitting.ipynb

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    "from sklearn.model_selection import train_test_split\n",
    "from rdkit import Chem\n",
    "import pandas as pd\n",
    "\n",
    "DATA_NAME = \"../data/3_final_data/zinc_dataset.csv\"\n",
    "DATA_PATH = \"../data/3_final_data/\""
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    "def train_test_validation_split(df):\n",
    "    train_data, rest_data = train_test_split(df, test_size=0.3)\n",
    "    test_data, validation_data = train_test_split(rest_data, test_size=0.5)\n",
    "    return train_data.reset_index(drop=True), validation_data.reset_index(drop=True), test_data.reset_index(drop=True)"
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      "shape:  (1999870, 1)\n"
     ]
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      "C:\\Users\\lizzka239\\anaconda3\\envs\\chemvae\\lib\\site-packages\\numpy\\lib\\arraysetops.py:569: FutureWarning: elementwise comparison failed; returning scalar instead, but in the future will perform elementwise comparison\n",
      "  mask |= (ar1 == a)\n"
     ]
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   "source": [
    "data = pd.read_csv(DATA_NAME, index_col = 0)\n",
    "    \n",
    "print('shape: ', data.shape)    "
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      "SPLITTED SHAPES:\n",
      "\ttrain: (1399909, 1)\n",
      "\tvalidation: (299981, 1)\n",
      "\ttest: (299980, 1)\n",
      "\n"
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    "train, validation, test = train_test_validation_split(data)\n",
    "print('SPLITTED SHAPES:\\n\\ttrain: {0}\\n\\tvalidation: {1}\\n\\ttest: {2}\\n'.format(train.shape, validation.shape, test.shape))\n",
    "\n",
    "train.to_csv(DATA_PATH + 'split_data/zinc_dataset' + '_train.csv')\n",
    "validation.to_csv(DATA_PATH + 'split_data/zinc_dataset' + '_validation.csv')\n",
    "test.to_csv(DATA_PATH + 'split_data/zinc_dataset' + '_test.csv')"
   ]
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