diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index f37f996c9cb86cc303adff5d3567c3c04a8a1a6d..878fd53394373360633b6c3f841a07e6e7f9e050 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -757,7 +757,7 @@ def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(), substructure_match=substructure_match, by_atom_index=True) - best_rmsd = float('inf') + best_rmsd = np.inf for i, (trg_sym, mdl_sym) in enumerate(symmetries): # Prepare Entities for RMSD trg_lig_rmsd_ent = mol.CreateEntity()