moleculeset_example.cpp

#include <moleculeset.h>

#define MUTAGDATASET "/home/luc/data/mutag/common/atom_bond.pl"
#define GRAMOUTPUTFILE "/home/luc/data/mutag/common/results/gram_0.5_100.csv"

void main()
{
        // create a new moleculeSet
        MoleculeSet aSet;

        // from the mutag datafile: load, create molecules, and add them to the MoleculeSet.
        aSet.addMutag(MUTAGDATASET);

        // calculate the Gram Matrix for the Mutag dataset using 0.5 stop probability and
        // convergence until rlk doesn't change more than 10%
        aSet.kashimaGramMatrix(0.5, 10);

        // write the gram matrix to a file
        aSet.writeGramMatrix(GRAMOUTPUTFILE);
}

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