isomer networks

hmmm. Been a month. Oh well. Here is a picure of an 'isomer network':
for the isomers of C6H12. I generated them using molgen, compared the structures all-v-all with the CDK, and visualized the connectivity graph with the help of JUNG. So hardly any work actually by me...

Each vertex in the graph is a structure, and each edge is a tanimoto similarity between fingerprints of greater than 0.5 - fairly arbitrary, but I just wanted to see if it worked. The next step is to use predicted spectrum similarity instead of molecular-fingerprint similarity.

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