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Fix fragment similarity function call #21

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Fix fragment similarity function call #21

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2 changes: 1 addition & 1 deletion posebench/analysis/inference_analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -170,7 +170,7 @@ 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]
find_most_similar_frag(Chem.Mol(mol_true_frag), mol_pred_frags)[0]
for mol_true_frag in mol_true_frags
]
if not any(mol_pred_frags):
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