Updating tutorials

cole-group · Aug 2, 2023 · b0695f1 · b0695f1
1 parent 67cf4d4
commit b0695f1
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/notebooks/.tutorial.py b/notebooks/.tutorial.py
@@ -262,7 +262,7 @@
 
 # opt_mol, energies
 energies = rmols.optimise_in_receptor(
-    receptor_file="rec_final.pdb", 
+    receptor="rec_final.pdb",
     ligand_force_field="openff", 
     use_ani=True,
     sigma_scale_factor=0.8,

diff --git a/notebooks/tutorial.ipynb b/notebooks/tutorial.ipynb
@@ -413,7 +413,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "rmols[0].rep3D(prody=rec_final)"
+    "rmols[0].rep3D(prody_protein=rec_final)"
    ]
   },
   {
@@ -441,7 +441,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "rmols[0].rep3D(prody=rec_final)"
+    "rmols[0].rep3D(prody_protein=rec_final)"
    ]
   },
   {
@@ -475,7 +475,7 @@
    "source": [
     "# opt_mol, energies\n",
     "energies = rmols.optimise_in_receptor(\n",
-    "    receptor_file=\"rec_final.pdb\", \n",
+    "    receptor=\"rec_final.pdb\", \n",
     "    ligand_force_field=\"openff\", \n",
     "    use_ani=True,\n",
     "    sigma_scale_factor=0.8,\n",