Kartograf

Latest version: v1.0.1

Safety actively analyzes 681775 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

1.0.1

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

1.0.0

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! 😁

0.5.2

- minor refactor
- adding new optional visualization

Links

Releases

Has known vulnerabilities

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.