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abfe_tutorial/abfe_analysis.ipynb

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"id": "d6e47322-bd5b-4b3b-b601-c406c03f8284",
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"metadata": {},
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"source": [
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"### Obtain the overall difference in binding affinity for all nodes in the network\n",
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"### Obtain the absolute binding free energy for all nodes in the network\n",
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"With these extracted results, we can now get the dG prediction between each ligand.\n",
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"\n",
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"Note: if only a single repeat was run, the MBAR error is used as uncertainty estimate, while the standard deviation is used when results from more than one repeat are provided."

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