From f1bd8719e363529f5780fa7254becd653398885e Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 15 Oct 2024 13:42:52 -0700 Subject: [PATCH] grammatical fixes from review --- showcase/openfe_showcase.ipynb | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/showcase/openfe_showcase.ipynb b/showcase/openfe_showcase.ipynb index 371ce84..e40d36c 100644 --- a/showcase/openfe_showcase.ipynb +++ b/showcase/openfe_showcase.ipynb @@ -185,7 +185,7 @@ "from rdkit.Chem import AllChem\n", "from rdkit.Chem import Draw\n", "\n", - "# Extract the content of the sdf file and visualise it\n", + "# Extract the contents of the sdf file and visualise it\n", "ligands_rdmol = [mol for mol in\n", " Chem.SDMolSupplier('inputs/tyk2_ligands.sdf', removeHs=False)]\n", "\n", @@ -216,8 +216,8 @@ "| Create ligand topologies | OpenFE interface - OpenFF tk |\n", "| Create hybrid OpenMM topology | OpenFE interface - OpenMMTools (eventually - ex Perses) |\n", "| Create Lambda Protocol | OpenFE interface - OpenMMTools (eventually - ex Perses) |\n", - "| Set up and run RBFE calculation | OpenFE interface - OpenMM + OpenMMTools |\n", - "| Analyze RBFE calculation | OpenFE interface - PyMBAR + OpenMMTools |" + "| Set up and run RBFE calculations | OpenFE interface - OpenMM + OpenMMTools |\n", + "| Analyze RBFE calculations | OpenFE interface - PyMBAR + OpenMMTools |" ] }, {