v1.2.0

What's Changed

• Remove outdated pip install instructions by @atravitz in #85
• Add check_packaging to ci by @atravitz in #87
• Add bond break filter by @jthorton in #89
• Optional bond breaking by @IAlibay in #92

Full Changelog: v1.1.0...v1.2.0

v1.1.0

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

v1.0.1

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

Kartograf v1.0.0

🥳 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! 😁

Minor Updates

• minor refactor
• adding new optional visualization