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joegilkes avatar joegilkes commented on July 18, 2024

The offending reactions are ["[CH2]/C=C/CCC(C)(C)C"] -> ["C=C[CH]CCC(C)(C)C"] and its reverse, which are found in the input network but not within the output KPM reactions.

It is currently unclear what KPM is considering as this reaction's 'duplicate', however this has also highlighted a problem with the KPM interface (see Kinetica-jl/KineticaKPM.jl#1)

from kinetica.jl.

joegilkes avatar joegilkes commented on July 18, 2024

Fixing the above issue within KineticaKPM seems to have resolved this, since there is no longer a disconnect between Kinetica inputs and KPM outputs. rhash construction is therefore fine, although this has highlighted an oversight in rhashes constructed within insert_inert!, which was fixed in ce82ea2.

from kinetica.jl.

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