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@dependabot dependabot bot commented on behalf of github Dec 1, 2025

Updates the requirements on isospecpy to permit the latest version.

Changelog

Sourced from isospecpy's changelog.

This file lists major changes between releases, for a full list see git log.

2.1.4

  • Add charge parameter in Python and R

2.1.3

  • Bugfix for large envelopes crashing under Python in specific circumstances
  • Implement stochastic envelopes in C++ and Python

2.1.2 (R-only release)

  • Workaround for CRAN threatening to remove package because of C++11 function usage, in spite of C++14 being clearly listed in SystemDependencies

2.1.1

  • Speed improvements
  • Bugfixes
  • Support for calculating basic statistics of FixedEnvelopes
  • Support for negative atom counts in formulas in Python. This is useful in conjunction with FASTA argument, to represent protein modification

2.1.0

  • Support for using nominal mass in calculations
  • FASTA file parsing
  • More speed improvements
  • Support for Wasserstein distance
  • Basic operations on fixed envelopes (addition, normalization, convolution...)

2.0.1 (R-only release)

  • Fix compilation of IsoSpecR on Windows

2.0.0

  • Major algorithmic improvements in IsoLayered
  • Added support for fixed envelopes, restored quicktrim option
  • R now returns probabilities instead of logprobabilites by default
  • Some API changes
  • Performance improvements and bugfixes all over the place

1.9.3 (C++/Python-only release)

  • Improve API and examples for radiolabelling in C++/Python

1.9.2

  • Mostly documentation improvements

... (truncated)

Commits
  • 3d7a4bc Version bump
  • 32c2bd8 Merge pull request #64 from lopippo/proposed_version_tag_2.3.3
  • 1c63f67 Merge branch 'MatteoLacki:main' into proposed_version_tag_2.3.3
  • 97fb4be Bump up lib version path to 2.3.3.
  • 1678e2b Bump up patch to 2.3.3.
  • f273e65 Fix MXE cross-build and remove no more needed debian/copyright Comment.
  • 9fd4e99 Merge branch 'main' of github.com:MatteoLacki/IsoSpec
  • ba8dbd3 Update macos runner
  • 220e766 Merge pull request #63 from lopippo/proposed_version_tag_2.3.2
  • 9908f64 Update version 2.3.2.
  • Additional commits viewable in compare view

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Updates the requirements on [isospecpy](https://github.com/MatteoLacki/IsoSpec) to permit the latest version.
- [Changelog](https://github.com/MatteoLacki/IsoSpec/blob/main/CHANGELOG)
- [Commits](MatteoLacki/IsoSpec@v2.2.1...v2.3.3)

---
updated-dependencies:
- dependency-name: isospecpy
  dependency-version: 2.3.3
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels Dec 1, 2025
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