diff --git a/scripts/discovery/smiles_to_docking_pipeline/docking_demo.py b/scripts/discovery/smiles_to_docking_pipeline/docking_demo.py index 4b65808..3758f8a 100644 --- a/scripts/discovery/smiles_to_docking_pipeline/docking_demo.py +++ b/scripts/discovery/smiles_to_docking_pipeline/docking_demo.py @@ -77,5 +77,5 @@ def overlay_separate_files(*mol_files): if __name__ == '__main__': for name, smiles in example_ligands.items(): smiles_to_3d(smiles, name) - dock_single_ligand('data/4hzr_prepared.cif', f'{name}.mol', f'{name}_results') + dock_single_ligand('data/7L25_prepared.cif', f'{name}.mol', f'{name}_results') overlay_separate_files('Gefitinib.mol', 'Erlotinib.mol', 'Afatinib.mol')