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createGroupIncidenceMatrix(model, training_data)

Initialize G matrix, and then use the python script “inchi2gv.py” to decompose each of the compounds that has an InChI and save the decomposition as a row in the G matrix.

INPUTS

OUTPUTS

getGroupVectorFromInchi(inchi, silent)

INPUTS inchi inchi key

OUTPUTS group_def

DEPENDENCIES inchi2gc.py

getMappingScores(model, training_data)

finds the best mapping between the model compounds and the training data (KEGG) compounds INPUTS

OUTPUTS