Formulae

checkFormulae(formulaA, formulaB, exceptions)

Compares two formulae for the number of elements for all optionally except the elements listed in exceptions

USAGE

bool = checkFormulae (formulaA, formulaB, exceptions)

INPUT

• formulaA

• formulaB

OPTIONAL INPUT

exceptions – String array of metabolite abbreviation exceptions e.g. {‘H’}

OUTPUT

bool – Boolean where 1 means the formulae match and 0 otherwise

compareMetaboliteFormulae(modelT)

Prints out a tab delimited file with the abbreviations, reconstruction metabolite formluae, and group contribution metabolite formulae.

USAGE

compareMetaboliteFormulae (modelT)

INPUT

modelT – output of setupThermoModel