diff --git a/examples/conformer_energies/conformer_energies.ipynb b/examples/conformer_energies/conformer_energies.ipynb index f43d2d223..5082dc3b4 100644 --- a/examples/conformer_energies/conformer_energies.ipynb +++ b/examples/conformer_energies/conformer_energies.ipynb @@ -58,6 +58,12 @@ "# Load in the molecule and its conformers.\n", "# Note that all conformers of the same molecule are loaded as separate Molecule objects\n", "loaded_molecules = Molecule.from_file('ruxolitinib_conformers.sdf', toolkit_registry=rdktkw)\n", + "\n", + "# The logic below only works for lists of molecules, so if a\n", + "# single molecule was loaded, cast it to list\n", + "if type(loaded_molecules) is not list:\n", + " loaded_molecules = [loaded_molecules]\n", + "\n", "# Collatate all conformers of the same molecule\n", "# NOTE: This isn't necessary if you have already loaded or created multi-conformer molecules;\n", "# it is just needed because our SDF reader does not automatically collapse conformers.\n", diff --git a/examples/conformer_energies/conformer_energies.py b/examples/conformer_energies/conformer_energies.py index 9a2bb1c1a..53d6de70e 100644 --- a/examples/conformer_energies/conformer_energies.py +++ b/examples/conformer_energies/conformer_energies.py @@ -12,6 +12,10 @@ def compute_conformer_energies_from_file(filename): # different behavior in some cases. So, here we force loading through RDKit to ensure the correct behavior rdktkw = RDKitToolkitWrapper() loaded_molecules = Molecule.from_file(filename, toolkit_registry=rdktkw) + # The logic below only works for lists of molecules, so if a + # single molecule was loaded, cast it to list + if type(loaded_molecules) is not list: + loaded_molecules = [loaded_molecules] # Collatate all conformers of the same molecule # NOTE: This isn't necessary if you have already loaded or created multi-conformer molecules; # it is just needed because our SDF reader does not automatically collapse conformers.