Molfiles

molFilesToCDFfile(model, cdfFileName)[source]

Concatenates all the mol files in current folder into a cdf file.

Creates a cdf file, named cdfFileNam, out of all the mol files in the current folder. The cdf file can then be used with the web based implementation of the group contribution method to estimate the Standard Gibbs energy of formation for a batch of metabolite species The web-based implementation of this new group contribution method is available free at http://sparta.chem-eng.northwestern.edu/cgi-bin/GCM/WebGCM.cgi. The code checks for a .mol file with the filename prefix given by the abbreviation in the model, therefore, you should name your own mol files accordingly.

USAGE

metList = molFilesToCDFfile (model, cdfFileName)

INPUT

  • model – structure with fields:

    • model.mets - cell array of metabolite abbreviations corresponding to the mol files

  • cdfFileName – name of cdf file

OUTPUT

  • metList

  • cdfFileName.cdf – cdf file with all the mol files in order of the model metabolite abbreviations