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Releases: OpenFreeEnergy/kartograf
Releases · OpenFreeEnergy/kartograf
v2.0.0
@mikemhenry
mikemhenry
6a4ea59
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Change log for humans
https://kartograf.openfree.energy/en/latest/CHANGELOG.html
Breaking Changes
- The default for
KartografAtomMapper'smap_hydrogens_on_hydrogens_onlyoption is now True. Previously it was False. - We moved the visualization widget to gufe. Instead of
from kartograf.utils.mapping_visualization_widget import display_mappings_3dusefrom gufe.visualization.mapping_visualization import display_mappings_3d
What's Changed
- Add python version to package CI tests by @IAlibay in #98
- Package for PyPI by @mikemhenry in #116
- Ensure PEP-639 Support by @mikemhenry in #117
- Add API break test by @mikemhenry in #118
- Change hydrogen on hydrogen mapping default to True by @jthorton in #69
- Add pre-commit + spruce up CI + add ruff config by @mikemhenry in #119
- Feat/ruff fix fmt by @mikemhenry in #120
- Run pre commit by @mikemhenry in #124
- PR template update + setup a
dependabot.ymlby @mikemhenry in #125 - ignore auto fixes in git blame by @mikemhenry in #130
- Bump codecov/codecov-action from 3 to 5 by @dependabot[bot] in #126
- Bump actions/github-script from 7 to 8 by @dependabot[bot] in #128
- Bump actions/checkout from 4 to 6 by @dependabot[bot] in #129
- Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #127
- Make sure we test with numpy 2 by @atravitz in #91
- add
__version__info by @mikemhenry in #132 - Use scipy cdist to calculate distance matrix by @mikemhenry in #133
- Remove colab link and add notebook to docs by @mikemhenry in #135
- Use dict|list comprehension for speedups by @mikemhenry in #137
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #140
- move viz over to gufe, switch to gufe branch with the viz for testing by @mikemhenry in #138
- add alignment docs by @mikemhenry in #144
- Bump mamba-org/setup-micromamba from 2 to 3 by @dependabot[bot] in #145
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #147
- Bump codecov/codecov-action from 5 to 6 by @dependabot[bot] in #146
- Update alignment docs with "method" details by @IAlibay in #149
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #150
- Bump actions/github-script from 8 to 9 by @dependabot[bot] in #148
- Improve warnings about atom mappings by @mikemhenry in #151
- Missing News Items by @mikemhenry in #134
- add news entry for PR 144 by @mikemhenry in #153
- install gufe from conda-forge + include data needed for notebook example by @mikemhenry in #154
- Remove viz deps + run pyupgrade 3.11 by @mikemhenry in #155
- Updated CHANGELOG for 2.0 by @mikemhenry in #156
New Contributors
- @dependabot[bot] made their first contribution in #126
- @pre-commit-ci[bot] made their first contribution in #140
Full Changelog: v1.2.0...v2.0.0
Contributors
mikemhenry, IAlibay, and 4 other contributors
Assets 2
v1.2.0
v1.1.0
@jthorton
jthorton
1454a5f
This commit was created on GitHub.com and signed with GitHub’s verified signature.
What's Changed
- adding hybridization change filter by @RiesBen in #35
- ring hybridization filter by @RiesBen in #36
- Update element_change.py by @RiesBen in #39
- Update CI by @IAlibay in #43
- Create CITATION.cff by @RiesBen in #45
- Swap out from personal email by @IAlibay in #48
- Fix codecov action conditional by @IAlibay in #53
- Remove not tested scorer by @RiesBen in #54
- Fix fused ring mappings by @jthorton in #56
- Fix ring hybridization filter by @jthorton in #65
- Minor Docs clean up by @jthorton in #66
- Change optional filter ordering by @jthorton in #64
- Mapping multi chain components by @RiesBen in #47
- Pin to python >=3.10 by @jthorton in #78
- Add rever for changelog and backfill news by @jthorton in #77
- Add Zenodo link to the readme by @jthorton in #80
- switch to team authorship by @atravitz in #81
- Updated CHANGELOG for 1.1.0 by @jthorton in #83
New Contributors
- @IAlibay made their first contribution in #43
- @jthorton made their first contribution in #56
- @atravitz made their first contribution in #81
Full Changelog: https://kartograf.readthedocs.io/en/latest/CHANGELOG.html
Assets 2
v1.0.1
@richardjgowers
richardjgowers
bd63ed4
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Minor release containing improved documentation and updates for gufe abc updates.
What's Changed
- Docs by @RiesBen in #27
- Update index.rst by @RiesBen in #28
- Update Install Instructions + May Other Fixes by @mikemhenry in #29
- include date in cache key by @mikemhenry in #31
- Add deps to colab notebook by @mikemhenry in #32
- Make Mapper tokenizable by @richardjgowers in #33
Full Changelog: 1.0.0...v1.0.1
Assets 2
2 people reacted
Kartograf v1.0.0
@RiesBen
RiesBen
3586724
This commit was created on GitHub.com and signed with GitHub’s verified signature.
The key has expired.
🥳 Kartograf is now at v1.0.0 🥳
Features:
- Mapping Geometry Based Atom Mapper
- Fitlers for applying rules what not to map (ring breaks or ring size changes, element changes, no hydrogens, etc.)
- SmallCompound alignment tools - MCS or shape based
- Mapping Scoring Metrics (and an experimental Scorer - don't use for real business)
- visualization widget for multiple mappings in jupyter notebooks
Looking forward to get your Feedback! 😁
Assets 2
1 person reacted