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[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.