Describe the bug
I am trying to determine the reaction family of a reaction:
Which is the most basic 1,2 cycloaddition. This fails for some reason.
How to reproduce
from arc.reaction import ARCReaction
from arc.species import ARCSpecies
rxn = ARCReaction(r_species = [ARCSpecies(label="r1", smiles="[CH2]"),
ARCSpecies(label="r2", smiles="C=C")],
p_species = [ARCSpecies(label="p1", smiles="C1CC1")])
rxn.determine_family() # (output: (None, None))
rxn.determine_family(rmg_family_set="all") # fails with KeyError: "RCH(OOH)CH2C(O)R'"
Expected behavior
Not to fail or crash