From d6f3f63774766cc61e1b70d11c7219683bb5490a Mon Sep 17 00:00:00 2001
From: Chris Ringrose <119854158+CRingroseCCDC@users.noreply.github.com>
Date: Thu, 15 Oct 2026 16:54:06 +0100
Subject: [PATCH] Update docking_demo.py

Updated filename to new protein
---
 scripts/discovery/smiles_to_docking_pipeline/docking_demo.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

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')