MATLAB and Python functions for determining the chemical formulae and molecular weights of macromolecules in genome-scale metabolic models.
Please see the following paper for more details:
Siu H. J. Chan, Jingyi Cai, Lin Wang, Margaret N. Simons-Senftle, Costas D. Maranas; Standardizing biomass reactions and ensuring complete mass balance in genome-scale metabolic models, Bioinformatics, btx453
Link
MATLAB functions (MatlabCobraToolbox/
Require COBRA Toolbox)
Main functions:
computeMetFormulae
Compute the chemical formulas of the unknown metabolites given the formulas for a set of known metabolites using a set of reactions.computeMetMWrange
Similar to computeFormulasFillMets but return the minimum and maximum possible MW of the target metabolite.
Other functions:
checkEleBalance
For converting chemical formulas into a matrix and checking the elemental balance of reactionscheckSolFeas
For manually checking the feasibility of CPLEX solutionsconvertMatrixFormulas
For converting a matrix into chemical formulasMW
For calculating molecular weightssetCplexParam
For conveniently setting CPLEX parameters in Matlab
Python functions (PythonCobrapy/
Require Cobrapy)
Main object: MetFormulae
in metFormulae/MetFormulae.py
.
It is initialized with a cobra model. Use the following two methods to calculate chemical formulae or the range for biomass MW:
.computeMetForm
: Compute the chemical formulas of the unknown metabolites given the formulas for a set of known metabolites using a set of reactions..computeMetRange
: Compute the minimum and maximum possible MW of the target metabolite.