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Minor: Fix a Cython declaration in a Reaction method.
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Although Atom is a subclass of Vertex, it adds an element
attribute. This leads to more efficient Cython code
(and quietens a warning in vscode).
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rwest committed Aug 2, 2024
1 parent 5cca9bb commit fe9bcff
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion rmgpy/reaction.py
Original file line number Diff line number Diff line change
Expand Up @@ -1189,7 +1189,7 @@ def is_balanced(self):
from rmgpy.molecule.element import element_list
from rmgpy.molecule.fragment import CuttingLabel, Fragment

cython.declare(reactant_elements=dict, product_elements=dict, molecule=Graph, atom=Vertex, element=Element)
cython.declare(reactant_elements=dict, product_elements=dict, molecule=Molecule, atom=Atom, element=Element)

reactant_elements = {}
product_elements = {}
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