fix: Avoid potential side effects by breaking references to original molecule objects in select_primary_ligands_in_df

amorehead · amorehead · commit bddd10c0ef52 · 2026-03-12T11:55:59.000-07:00
diff --git a/posebench/analysis/inference_analysis.py b/posebench/analysis/inference_analysis.py
@@ -170,7 +170,8 @@ def select_primary_ligands_in_df(
 
             if select_most_similar_pred_frag:
                 mol_pred_frags = [
-                    find_most_similar_frag(mol_true_frag, mol_pred_frags)[0]
+                    # Break reference to original molecule objects to avoid potential side effects
+                    find_most_similar_frag(Chem.Mol(mol_true_frag), [Chem.Mol(mol_pred_frag) for mol_pred_frag in mol_pred_frags])[0]
                     for mol_true_frag in mol_true_frags
                 ]
                 if not any(mol_pred_frags):

Original file line number	Diff line number	Diff line change
`@@ -170,7 +170,8 @@ def select_primary_ligands_in_df(`
`170`	`170`
`171`	`171`	`if select_most_similar_pred_frag:`
`172`	`172`	`mol_pred_frags = [`
`173`		`- find_most_similar_frag(mol_true_frag, mol_pred_frags)[0]`
	`173`	`+ # Break reference to original molecule objects to avoid potential side effects`
	`174`	`+ find_most_similar_frag(Chem.Mol(mol_true_frag), [Chem.Mol(mol_pred_frag) for mol_pred_frag in mol_pred_frags])[0]`
`174`	`175`	`for mol_true_frag in mol_true_frags`
`175`	`176`	`]`
`176`	`177`	`if not any(mol_pred_frags):`