BA11A.py

#!/usr/bin/env python

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'''
BA11A Construct the Graph of a Spectrum

We represent the masses in a spectrum as a sequence Spectrum of integers  s1,…,sm in increasing order,
where s1 is zero and sm is the total mass of the (unknown) peptide. We define a labeled graph
Graph(Spectrum) by forming a node for each element of Spectrum, then connecting nodes si and sj
by a directed edge labeled by an amino acid a if sj−si is equal to the mass of a.
As we assumed when sequencing antibiotics, we do not distinguish between amino acids having the same
integer masses (i.e., the pairs K/Q and I/L).
'''

from spectrum import SpectrumGraph

if __name__=='__main__':
    graph = SpectrumGraph([87, 137, 200, 208, 287, 355, 400, 483, 529, 612, 685, 725, 832, 856, 959, 960, 1063,
                           1072, 1120, 1159, 1221, 1260, 1308, 1317, 1420, 1421, 1524, 1548, 1655, 1695, 1768,
                           1851, 1897, 1980, 2025, 2093, 2172, 2180, 2243, 2293, 2380])
    for k in sorted(graph.keys()):
        for w,p in graph[k]:
            print ('{0}->{1}:{2}'.format(k,w,p))