@@ -2708,18 +2708,15 @@ def get_labeled_reactants_and_products(self, reactants, products, relabel_atoms=
27082708 template_reactants = [x .item for x in template .reactants ]
27092709 else :
27102710 template_reactants = [x .item for x in template .reactants ]
2711-
2711+ if (num_reactants := len (reactants0 )) != (num_template := len (template_reactants )):
2712+ raise ValueError (f"Reaction has { num_reactants } reactants but template has { num_template } reactants." )
27122713 if len (reactants0 ) == 1 :
2713- if len (template_reactants ) != 1 :
2714- raise ValueError (f"Reaction has { len (reactants0 )} reactants but template has { len (template_reactants )} reactants." )
27152714 molecule = reactants0 [0 ]
27162715 mappings = self ._match_reactant_to_template (molecule , template_reactants [0 ])
27172716 mappings = [[map0 ] for map0 in mappings ]
27182717 num_mappings = len (mappings )
27192718 reactant_structures = [molecule ]
27202719 elif len (reactants0 ) == 2 :
2721- if len (template_reactants ) != 2 :
2722- raise ValueError (f"Reaction has { len (reactants0 )} reactants but template has { len (template_reactants )} reactants." )
27232720 molecule_a = reactants0 [0 ]
27242721 molecule_b = reactants0 [1 ]
27252722 # get mappings in forward direction
@@ -2734,8 +2731,6 @@ def get_labeled_reactants_and_products(self, reactants, products, relabel_atoms=
27342731 reactant_structures = [molecule_a , molecule_b ]
27352732 num_mappings = len (mappings_a ) * len (mappings_b )
27362733 elif len (reactants0 ) == 3 :
2737- if len (template_reactants ) != 3 :
2738- raise ValueError (f"Reaction has { len (reactants0 )} reactants but template has { len (template_reactants )} reactants." )
27392734 molecule_a = reactants0 [0 ]
27402735 molecule_b = reactants0 [1 ]
27412736 molecule_c = reactants0 [2 ]
@@ -2750,7 +2745,7 @@ def get_labeled_reactants_and_products(self, reactants, products, relabel_atoms=
27502745 reactant_structures = [molecule_a , molecule_b , molecule_c ]
27512746 num_mappings = len (mappings_a ) * len (mappings_b ) * len (mappings_c )
27522747 else :
2753- raise NotImplementedError ('You have {0} reactants, which is unexpected!' .format (len (reactants )))
2748+ raise ValueError ('You have {0} reactants, which is unexpected!' .format (len (reactants )))
27542749
27552750 for mapping in mappings :
27562751 try :
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