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189 changes: 75 additions & 114 deletions abfe_tutorial/abfe_tutorial.ipynb

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18 changes: 15 additions & 3 deletions ahfe_tutorial/ahfe_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -111,10 +111,22 @@
"outputs": [],
"source": [
"from rdkit import Chem\n",
"supp = Chem.SDMolSupplier(\"../cookbook/assets/benzene.sdf\", removeHs=False)\n",
"supp = Chem.SDMolSupplier(\"../cookbook/assets/benzene_am1bcc.sdf\", removeHs=False)\n",
"ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]"
]
},
{
"cell_type": "markdown",
"id": "e3ee0b9c-4221-4953-8ceb-f84f821a4388",
"metadata": {},
"source": [
"<div class=\"alert alert-block alert-info\">\n",
"\n",
"**Partial charges:** The ligand in `benzene_am1bcc.sdf` already has AM1-BCC partial charges, so the same charges are used in every repeat. To assign partial charges to your own ligands, see the cookbook on [assigning partial charges with the Python API](https://docs.openfree.energy/en/stable/cookbook/user_charges.html) or the [partial charges CLI tutorial](https://docs.openfree.energy/en/stable/tutorials/charge_molecules_cli_tutorial.html).\n",
"\n",
"</div>"
]
},
{
"cell_type": "markdown",
"id": "d0cb1329",
Expand Down Expand Up @@ -1038,7 +1050,7 @@
"# }\n",
"\n",
"# with open(\"ahfe_json/benzene_results.json\") as stream:\n",
"# json.dump(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)"
"# json.to_json(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)"
]
},
{
Expand Down Expand Up @@ -1116,7 +1128,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.14.7"
"version": "3.13.14"
},
"widgets": {
"application/vnd.jupyter.widget-state+json": {
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