Open Free Energy
Published June 15, 2026 | Version v3.3.0
Software Open

OpenFreeEnergy/Lomap: Lomap v3.3.0

Authors/Creators

  • 1. Cresset
  • 2. The Open Molecular Software Foundation
  • 3. University of Edinburgh
  • 4. @choderalab & @OpenFreeEnergy
  • 5. Open Molecular Software Foundation
  • 6. University of California, Irvine
  • 7. @openforcefield
  • 8. ASAP / OMSF
  • 9. OpenBioSim
  • 10. OpenEye Scientific
  • 11. BEIT Inc.

Description

What's Changed

  • one back tick too many by @mikemhenry in https://github.com/OpenFreeEnergy/Lomap/pull/69
  • Switch to setuptools_scm by @mikemhenry in https://github.com/OpenFreeEnergy/Lomap/pull/72
  • Ensure PEP-639 Support by @mikemhenry in https://github.com/OpenFreeEnergy/Lomap/pull/84
  • fix docs memory build error by @atravitz in https://github.com/OpenFreeEnergy/Lomap/pull/85
  • Add necessary files for rever changelog by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/86
  • update CI workflow versions by @atravitz in https://github.com/OpenFreeEnergy/Lomap/pull/87
  • add CHANGELOG in index - fix docs build by @atravitz in https://github.com/OpenFreeEnergy/Lomap/pull/90
  • Adapt default charge change score to allow for charge changing transformations by @hannahbaumann in https://github.com/OpenFreeEnergy/Lomap/pull/83
  • switch to src/ layout by @atravitz in https://github.com/OpenFreeEnergy/Lomap/pull/81
  • let setuptools auto detect pkg layout and remove deps by @mikemhenry in https://github.com/OpenFreeEnergy/Lomap/pull/91
  • Change default max3d value to 1.0 by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/94
  • Docs/fixes by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/95
  • Update CI file by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/124
  • Add pre-commit & ruff by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/126
  • Fix logging message for MCS molecules by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/131
  • Linter changes by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/130
  • Type checking & fixing typing issues by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/125
  • Ignore linting PR in git blame by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/132
  • Make gufe optional by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/134
  • Fix various typos by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/135
  • Deprecate the fp module by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/136
  • Remove unused test code in mcs.py by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/137
  • Deprecate dbmol CLI by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/139
  • Docs for installing optional dependencies and better handling of pygraphviz optional deps by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/141
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/OpenFreeEnergy/Lomap/pull/143
  • Small updates to py311+ by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/145
  • Fix gufe mncar score by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/148
  • Docstring fixes for gufe bindings methods by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/142
  • Typing and docstring fixes to mcs.py by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/150
  • Clean up init a little bit by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/152
  • Change MCS seed parameter type to optional string in MCS by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/156
  • Add dependencies back into pyproject.toml by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/153
  • Remove legacy examples by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/159
  • Error or warn if we have a disconnected network by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/154
  • Typing and docstring fixes for graphgen by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/151
  • Duecredit remaining tasks by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/158
  • Update typing and docstrings for dbmol by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/160
  • Add PR template by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/164
  • Fix PR template by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/165
  • Update authors list by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/166
  • Migrate LomapAtomMapper testing to the gufe mixin by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/157
  • Update README.md by @hannahbaumann in https://github.com/OpenFreeEnergy/Lomap/pull/162
  • Add getting started docs by @hannahbaumann in https://github.com/OpenFreeEnergy/Lomap/pull/163
  • Add main citation for Lomap by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/146
  • v3.3 pre-release by @IAlibay in https://github.com/OpenFreeEnergy/Lomap/pull/168

Full Changelog: https://github.com/OpenFreeEnergy/Lomap/compare/v3.2.1...v3.3.0

Files

OpenFreeEnergy/Lomap-v3.3.0.zip

Files (263.3 kB)

Name Size Download all
md5:a90c7ce456210eb55d2947978c36de39
263.3 kB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/OpenFreeEnergy/Lomap/tree/v3.3.0 (URL)

Software

Repository URL
https://github.com/OpenFreeEnergy/Lomap