Metabolite clustering

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To cluster metabolites:

  • for each metabolite
  • compute number of similar metabolites
  • rank from most to fewest neighbors
  • for each ranked metabolite, take all its relatives out of the list
  • continue until there are no metabolites left.
  • you now have core metabolites representing architypes, together with their neighbors
  • variant: modify the similiarity metric (default 0.5 dice)