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Describe the bug
A reaction family could not be found for the reaction C3H6-2 + O <=> C3H6O.
How to reproduce
fromarc.rmgdbimportmake_rmg_database_object, load_families_onlyfromarc.reactionimportARCReactionfromarc.speciesimportARCSpeciesdb=make_rmg_database_object()
load_families_only(db, "all")
rxn=ARCReaction(r_species=[ARCSpecies(label="C3H6", smiles="CC=C"),
ARCSpecies(label="O", smiles="[O]", multiplicity=1)],
p_species=[ARCSpecies(label="C3H6O", smiles="CC1OC1")])
rxn.determine_family(db)
print(rxn.family) # result is None with errors.
This remains true even if multiplicity=3 in the [O] species. This reaction originates from the training depository of 1+2_Cycloaddition reaction family originally. Expected behavior
Describe the bug
A reaction family could not be found for the reaction C3H6-2 + O <=> C3H6O.
How to reproduce
This remains true even if
multiplicity=3
in the[O]
species. This reaction originates from the training depository of1+2_Cycloaddition
reaction family originally.Expected behavior
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