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cookbook/create_alchemical_network.ipynb

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@@ -146,40 +146,6 @@
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"## Create the Alchemical Network"
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]
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"The `LigandNetwork.to_rbfe_alchemical_network()` method makes constructing alchemical networks for relative binding free energy calculations very simple: "
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"\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[5]\u001b[39m\u001b[32m, line 4\u001b[39m\n\u001b[32m 1\u001b[39m alchemical_network_auto = ligand_network.to_rbfe_alchemical_network(\n\u001b[32m 2\u001b[39m solvent=solvent,\n\u001b[32m 3\u001b[39m protein=protein,\n\u001b[32m----> \u001b[39m\u001b[32m4\u001b[39m protocol=\u001b[43mprotocol\u001b[49m,\n\u001b[32m 5\u001b[39m )\n",
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"alchemical_network_auto = ligand_network.to_rbfe_alchemical_network(\n",
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