HDX-MS Datsets version 0.3.3

Hotfix release

Fixes peptide pool data not loading when using pandas as backend.

HDX-MS Datsets version 0.3.2

Adds support for HD examiner peptide pool and uptake summary data. (#16)

Additional changes:

• The data format 'HDExaminer_v3' was refactored to 'HDexaminer_all_results'
• Added 'HDExaminer_all_results_with_units' format
• Refactor FormatSpecs to be classes instead of instances
• Moved load_peptides function to process
• Aggregation now also outputs number of charged states (n_charges), number of replicates (n_replicates) and total number of isotopic clusters (n_clusters) used in averaging.

HDX-MS Datsets version 0.3.1

Adds docs and test data which was missing from 0.3.0 release

HDX-MS Datsets version 0.3.0

Major changes:

• use pydantic for validation of dataset metadata
• metadata is written as .json file
• Added support for the hxms format biorxiv: https://www.biorxiv.org/content/10.1101/2025.10.14.682397v1
• Added StructureMapping model which relates peptides to a structure (including residue offset, chain mapping, author labels)

HDX-MS Datasets version 0.2.0

This release of HDX-MS datasets overhauls the file format, thus dataset specifications of prior versions are not compatible.
More information on the new format can be found on the HDX-MS-datasets repository, or you can look at some examples in the tests module.

Other changes:

• Switched from pandas dependency to narwhals
• Initial draft of input and validation form to define new datasets

HDX-MS Datasets version 0.1.5

• refactored HDXDataSet to DataSet
• added get_metadata function
• updated metadata.yaml template; adds required fields name and uniprot_id in protein section
• added get_index function

HDX-MS Datasets version 0.1.4

• Removed config and omegaconf dependency
• Add function for creating datasets from template

HDX-MS Datasets version 0.1.3

Hatch build release

HDX-MS Datasets version 0.1.2

Various tweaks to make integration with PyHDX better

See also Jhsmit/PyHDX#327

HDX-MS Datasets version 0.1.1

Bugfix release

Fixes circular import / missing _version.py file (19be5bd)