The rule selection approach used in our workflow does not allow for automated consideration of the effects of pH, temperature, or other kinetic considerations, or specifically consider kinetic effects except as they are latently represented by the selection of reaction rules. Reaction choice thus involves user-defined biases, and considers all user-defined mechanistically plausible reactions. The implemented reactions were however vetted by their ability to create products that can explain the compounds reported by the comprehensive studies of Decker et al. , and Omran et al. , and selected to be chemically reasonable in terms of their reversibility, for example reactions known to be essentially reversible in basic medium, e.g., ester hydrolysis or decarboxylation, were encoded here as only proceeding in the forward direction.