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depthcharge v0.3.0

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@wfondrie wfondrie released this 06 Jun 13:57
· 30 commits to main since this release
4d6a0a7

[v0.3.0] - 2023-06-06

Added

  • Providing a proper tokenization class (also resolves #24 and #18)
  • First-class support for ProForma peptide annotations, thanks to spectrum_utils and pyteomics.
  • Adding primitive dataclasses for peptides, peptide ions, mass spectra ... and even small molecules 🚀
  • Adding type hints to everything and stricter linting with Ruff.
  • Adding a ton of tests.
  • Tight integration with spectrum_utils 💪

Changed

  • Moving preprocessing onto parsing instead of data loading (similar to @bittremieux's proposal in #31)
  • Combining the SpectrumIndex and SpectrumDataset classes into one.
  • Changing peak encodings. Instead of encoding the intensity using a linear projection and summing with the sinusoidal m/z encodings, now the intensity is also sinusoidally encoded and is combined with the sinusoidal m/z encodings using a linear layer.