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, with fields:

• .S - m x n stoichiometric matrix

• .mets - m x 1 cell array of metabolite identifiers

• .metFormulas - m x 1 cell array of metabolite formulas