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!debug
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kfir4444 committed Sep 22, 2023
1 parent e975ab2 commit 6c00023
Showing 1 changed file with 5 additions and 0 deletions.
5 changes: 5 additions & 0 deletions arc/reaction_test.py
Original file line number Diff line number Diff line change
Expand Up @@ -1651,6 +1651,11 @@ def test_get_atom_map(self):
ARCSpecies(label="p2", smiles="F"),
ARCSpecies(label="p3", smiles="O=C=O")])
rxn.determine_family(rmg_database=self.rmgdb)

print("$"*45)
print(self.rmgdb.kinetics.families)
print("$"*45)

if not rxn.family: # reaction family not found for some reason.
rxn.family = self.rmgdb.kinetics.families["XY_elimination_hydroxyl"]
atom_map = rxn.atom_map
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