konnektor - v0.2.0

Changelog for humans

https://konnektor.openfree.energy/en/latest/CHANGELOG.html#v0-2-0

What's Changed

• Update how to install by @mikemhenry in https://github.com/OpenFreeEnergy/konnektor/pull/83
• pin rdkit to 2024.03.5 by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/88
• Update README.md by @RiesBen in https://github.com/OpenFreeEnergy/konnektor/pull/91
• 89 add tests to cover missing scorer behavior by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/94
• 85 review docstrings by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/86
• Add cron & dispatch to CI + bump python range by @IAlibay in https://github.com/OpenFreeEnergy/konnektor/pull/103
• Fix recursion error by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/106
• move addopts to pyproject.toml by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/107
• remove templates by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/108
• Add rever by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/117
• ignore large formatting commit in git blame by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/116
• add pre-commit badge by @mikemhenry in https://github.com/OpenFreeEnergy/konnektor/pull/119
• move up a dir by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/121
• Move fixtures to conftest by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/125
• Feat/use setuptools scm by @mikemhenry in https://github.com/OpenFreeEnergy/konnektor/pull/120
• refactor into serial mapping func by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/129
• Fix charge transformer api by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/133
• Fix colab link in docs by @IAlibay in https://github.com/OpenFreeEnergy/konnektor/pull/135
• updating mapping selection behavior by @RiesBen in https://github.com/OpenFreeEnergy/konnektor/pull/84
• Star generator refactor by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/131
• Fix scoring by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/138
• Fix disconnected network handling by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/139
• include tests in code coverage by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/142
• max network - fix scoring and add tests by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/141
• fix scorer warning by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/144
• fixing behavior where radial network would create a self-edge by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/145
• fix disconnected mst and rmst network error handling by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/122
• refactor to make edge ordering match openfe by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/159
• RadialLigandNetworkPlanner -> RadialNetworkGenerator for naming consistency by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/160
• use tqdm auto for better nb compatibility by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/162
• release prep 0.2.0 by @atravitz in https://github.com/OpenFreeEnergy/konnektor/pull/163

New Contributors

• @IAlibay made their first contribution in https://github.com/OpenFreeEnergy/konnektor/pull/103
• @pre-commit-ci made their first contribution in https://github.com/OpenFreeEnergy/konnektor/pull/123

Full Changelog: https://github.com/OpenFreeEnergy/konnektor/compare/v0.1.0...v0.2.0

- Jupyter Notebook
Published by atravitz 9 months ago

konnektor - v0.1.0 Initial Release

- Jupyter Notebook
Published by mikemhenry over 1 year ago