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CHANGELOG.md

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CHANGELOG

v2.2.2 (28/04/2022) - Added missing catalog to the build

v2.2.1 (26/04/2022) - Bugfix when matching numbering from sequence and chemical shift table

  • The matching between the chemical shift data and the sequence numbering was not being done correctly, should not be fixed.

v2.2.0 (20/04/2022) - Complete code redesign

  • Most of the code has been completely redesigned, to make the code more clear, testable and extensible
  • Changed the input to a TOML file
  • Created a way to represent NMR experiments at catalog.toml and changed the code to use this representation
  • Previous experiments are now "presets" in the catalog
  • Added unittests, coverage report and linting check with github actions

Developer note: The changes to the code would be worth of a major version (v3.0.0) since the API was completely redesigned but in this project it makes more sense for the major version to be incremented when relevant new scientific features are added.

v2.1.0 (14/02/2022) - Implemented the offset feature

  • The matching of the numbering between the BMRB table and the sequence was previously done by the server.
  • Reformat standard table to a more human-readable format - added pandas dependency

v2.0.3 (12/02/2022) - Fixed bug with indexes in replace_bmrb

v2.0.2 (08/02/2022) - Fixed bug caused by refactoring that caused rev_label function to not recieve the correct arguments

v2.0.1 (01/02/2022) - Fixed bugs with DQ and distance related experiments