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Revisions

2026.1.8

  • Improve code quality.

2025.12.12

  • Make boolean arguments keyword-only (breaking).

2025.11.11

  • Allow empty formulas (breaking).
  • Derive FormulaError from ValueError.
  • Move tests to separate test module.

2025.9.4

  • Precompile regex patterns.
  • Remove doctest command line option.
  • Drop support for Python 3.10, support Python 3.14.

2025.4.14

  • Add mass_charge_ratio helper function (#17).
  • Drop support for Python 3.9.

2024.10.25

  • Fix composition of formula with multiple isotopes of same element (#16).

2024.5.24

  • Fix docstring examples not correctly rendered on GitHub.

2024.5.10

  • Add options to disable parsing groups, oligos, fractions, arithmetic (#14).
  • Add Formula.expanded property.

2023.8.30

  • Fix linting issues.
  • Add py.typed marker.
  • Drop support for Python 3.8.

2023.4.10

  • Support rdkit-style ionic charges (#11, #12).
  • Enable multiplication without addition in from_string.

2022.12.9

  • Fix split_charge formula with trailing ]] (#11).

2022.10.18

  • Several breaking changes.
  • Add experimental support for ion charges (#5).
  • Change Element, Isotope, and Particle to dataclass (breaking).
  • Change types of Spectrum and Composition (breaking).
  • Add functions to export Spectrum and Composition as Pandas DataFrames.
  • Replace lazyattr with functools.cached_property.
  • Rename molmass_web to web (breaking).
  • Change output of web application (breaking).
  • Run web application using Flask if installed.
  • Add options to specify URL of web application and not opening web browser.
  • Convert to Google style docstrings.
  • Add type hints.
  • Drop support for Python 3.7.

2021.6.18

  • Add Particle types to elements (#5).
  • Fix molmass_web failure on WSL2 (#9).
  • Fix elements_gui layout issue.
  • Drop support for Python 3.6.

2020.6.10

  • Fix elements_gui symbol size on WSL2.
  • Support wxPython 4.1.

2020.1.1

  • Update elements atomic weights and isotopic compositions from NIST.
  • Move element descriptions into separate module.
  • Drop support for Python 2.7 and 3.5.

2018.8.15

  • Move modules into molmass package.

2018.5.29

  • Add option to start web interface from console.
  • Separate styles from content and use CSS flex layout in molmass_web.

2018.5.25

  • Style and docstring fixes.
  • Make from_fractions output deterministic.
  • Accept Flask request.args in molmass_web.
  • Style and template changes in molmass_web.

2016.2.25

  • Fix some elements ionization energies.

2005.x.x

  • Initial release.