newAPI.ipynb

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   "source": [
    "from xBFreEana.API.components import xBFreEAPI"
   ]
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   "execution_count": null,
   "outputs": [],
   "source": [
    "api = xBFreEAPI()\n",
    "api.load_files('/home/mario/Documents/xBFreE_test/1.x.x/examples/gmx_example/COMPACT_RESULTS_MMPBSA.xbfree')\n",
    "print(api.systems)\n",
    "print(api.systems[0]['mmpbsa']['enthalpy'][:, ['gb', 'gbnsr6'], 'delta'])"
   ],
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    "## TODO\n",
    "\n",
    "at system level\n",
    "- subsystems\n",
    "\t- compare subsystems\n",
    "    - select subsystems\n",
    "    - select subsystem\n",
    "\n"
   ],
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