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Quick fix using NAGL instead of legacy ambertools.
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rbfe_tutorial/rbfe_python_tutorial.ipynb

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -70,7 +70,7 @@
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"from openfe.protocols.openmm_utils.omm_settings import OpenFFPartialChargeSettings\n",
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"from openfe.protocols.openmm_utils.charge_generation import bulk_assign_partial_charges\n",
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"\n",
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"charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"am1bcc\", off_toolkit_backend=\"ambertools\")\n",
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"charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"nagl\")\n",
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"\n",
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"charged_ligands = bulk_assign_partial_charges(\n",
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" molecules=ligands,\n",
@@ -573,7 +573,7 @@
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.11.5"
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"version": "3.12.12"
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}
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},
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"nbformat": 4,

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