Update for addressing KRS alignment error

xchem · Dec 3, 2024 · 438275d · 438275d
1 parent 3d9a784
commit 438275d
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/src/ligand_neighbourhood_alignment/cli.py b/src/ligand_neighbourhood_alignment/cli.py
@@ -477,6 +477,9 @@ def _get_closest_xtalform(xtalforms: dict[str, dt.XtalForm], structure, structur
         # Check they have the same protein chains
         xtalform_protein_chains = [_chain for xtalform_assembly in xtalform.assemblies.values() for _chain in xtalform_assembly.chains]
         dataset_protein_chains = _get_dataset_protein_chains(structure)
+        print(f'Protein chains: {set(dataset_protein_chains)}')
+        print(f'Dataseet chains: {set(dataset_protein_chains)}')
+
         if set(dataset_protein_chains) != set(xtalform_protein_chains):
             continue