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SDF-to-BILN converter #17

@jbbrownlsi

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@jbbrownlsi

The current version of pyPept cannot reverse convert an atom-bond table found in MOL/SDF files back into a BILN.
However, there are a variety of situations in which this would be convenient.

Would anyone be willing to take up this task?
It would be logical to use the monomer library loaded at runtime to "perceive" the monomers and then convert the perception result into the BILN sequence.

Two milestones are conceivable:

  1. By leveraging the regularity of R1 and R2 amide bonds, single-chain linear peptides with no branching or cycles are perceived (e.g. sequences such as A-A-A-A or P-E-P-T-I-D-E).
  2. Additional systematic processing to perceive branching and cycles is added, leading to completion of conversion from a "moltable" to BILN (e.g. oxytocin C(1,3)-Y-I-Q-N-C(1,3)-P-L-G or A-A-K(1,3)-A-A.C8A-Sar-OEG(1,2) ) .

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