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De Novo Peptide Sequencing Graph Algorithm (coded in Rust)

A brief overview of the algorithm:

  1. Extract peaks from mass spectra [works].
  2. Generate spectrum graphs with nodes (and additional node filtering) [works].
  3. Generate mass decompositions aka. candidate masses (up to 1000 Da) [works].
  4. Filter nodes with candidate masses [to be implemented].
  5. Draw the edges of two nodes that share corresponding masses [to be implemented].
  6. Perform optimal path finding [to be implemented].
  7. Generate sequence candidates [to be implemented].
  8. Simulate reference spectra based on candidates using a deep-learning model [to be implemented].
  9. Score candidates based on experimental vs simulated mass spectra [to be implemented].