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Reaction database and the lowest energy pathway in glucose pyrolysis from SSW-NN simulation
The x and y axis are the similarity distances of intermediates with respect to β-D-glucose and HMF, respectively. The similarity distances are calculated using the fingerprint algorithm in RDkit using the Tanimoto similarity (Landrum, 2006). The lowest energy pathway from beta-D-glucose to HMF is marked by red line and the reactions along the lowest energy pathway, from A to I, are shown below.
