Data

Tools

Indexes

Applications

Experiments

Open Source Science

Recent Releases of kartograf

kartograf - v1.2.0

What's Changed

  • Remove outdated pip install instructions by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/85
  • Add check_packaging to ci by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/87
  • Add bond break filter by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/89
  • Optional bond breaking by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/92

Full Changelog: https://github.com/OpenFreeEnergy/kartograf/compare/v1.1.0...v1.2.0

- Python
Published by atravitz about 1 year ago

kartograf - v1.1.0

What's Changed

  • adding hybridization change filter by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/35
  • ring hybridization filter by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/36
  • Update element_change.py by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/39
  • Update CI by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/43
  • Create CITATION.cff by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/45
  • Swap out from personal email by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/48
  • Fix codecov action conditional by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/53
  • Remove not tested scorer by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/54
  • Fix fused ring mappings by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/56
  • Fix ring hybridization filter by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/65
  • Minor Docs clean up by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/66
  • Change optional filter ordering by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/64
  • Mapping multi chain components by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/47
  • Pin to python >=3.10 by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/78
  • Add rever for changelog and backfill news by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/77
  • Add Zenodo link to the readme by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/80
  • switch to team authorship by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/81
  • Updated CHANGELOG for 1.1.0 by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/83

New Contributors

  • @IAlibay made their first contribution in https://github.com/OpenFreeEnergy/kartograf/pull/43
  • @jthorton made their first contribution in https://github.com/OpenFreeEnergy/kartograf/pull/56
  • @atravitz made their first contribution in https://github.com/OpenFreeEnergy/kartograf/pull/81

Full Changelog: https://kartograf.readthedocs.io/en/latest/CHANGELOG.html

- Python
Published by jthorton over 1 year ago

kartograf - v1.0.1

Minor release containing improved documentation and updates for gufe abc updates.

What's Changed

  • Docs by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/27
  • Update index.rst by @RiesBen in https://github.com/OpenFreeEnergy/kartograf/pull/28
  • Update Install Instructions + May Other Fixes by @mikemhenry in https://github.com/OpenFreeEnergy/kartograf/pull/29
  • include date in cache key by @mikemhenry in https://github.com/OpenFreeEnergy/kartograf/pull/31
  • Add deps to colab notebook by @mikemhenry in https://github.com/OpenFreeEnergy/kartograf/pull/32
  • Make Mapper tokenizable by @richardjgowers in https://github.com/OpenFreeEnergy/kartograf/pull/33

Full Changelog: https://github.com/OpenFreeEnergy/kartograf/compare/1.0.0...v1.0.1

- Python
Published by richardjgowers over 2 years ago

kartograf - 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! 😁

- Python
Published by RiesBen over 2 years ago

kartograf - Minor Updates

  • minor refactor
  • adding new optional visualization

- Python
Published by RiesBen almost 3 years ago