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Given a dictionary of connectivities of the following form:

residue i -> possible residues i-1 :

54 -> 23, 45, 67 12 -> 78, 54 3 -> 4 ,7 etc.

where the number above are not residue number, but resonance groups. I want to find all possible chains of resonance groups, for example:

(38, 50, 76, 63, 78) (38, 50, 76, 63, 45, 90) (38, 12, 30) (64, 53, 60) (64, 53, 20, 44) etc.

I think this is a common problem in NMR, so I would like to ask if anyone knows any program or Sparky plugin that does a similar job to use it as a reference.

asked Feb 07 '15 at 11:36

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