deepdrug3D/.ipynb_checkpoints/DeepDrug-checkpoint.ipynb

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  {
   "cell_type": "markdown",
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   "source": [
    "# DeepDrug3D"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np"
   ]
  },
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   "source": [
    "## Create pocket lists\n",
    "4 pockets are created :\n",
    "  + control\n",
    "  + steroid\n",
    "  + heme\n",
    "  + nucleotide"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open(\"control.list\", \"r\") as filin:\n",
    "    control = filin.read()\n",
    "control = control.split(\"\\n\")\n",
    "control.pop()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open(\"steroid.list\", \"r\") as filin:\n",
    "    steroid = filin.read()\n",
    "steroid = steroid.split(\"\\n\")\n",
    "steroid.pop()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open(\"heme.list\", \"r\") as filin:\n",
    "    heme = filin.read()\n",
    "heme = heme.split(\"\\n\")\n",
    "heme.pop()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open(\"nucleotide.list\", \"r\") as filin:\n",
    "    nucleotide = filin.read()\n",
    "nucleotide = nucleotide.split(\"\\n\")\n",
    "nucleotide.pop()"
   ]
  }
 ],
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