PLIP v2.1.0-beta

This is the new major PLIP release, it brings you a ton of new features and fixes many bugs 😃

❗ Finally, PLIP is fully compatible to Python 3 and OpenBabel 3 ❗

The complete set of changes

• maintainer changed to PharmAI GmbH
• full compatibility to Python 3 and OpenBabel 3
• Docker and Singularity support, CI deployment to Docker Hub
• dropped support for OpenBabel 2, Python 2
• reorganization of modules
• migrates to proper logging pattern
• code quality enhancements
• adds option to disable non-deterministic protonation of structures (--nohydro)
• protonated structures are now stored to guarantee consistent detection of interactions
• new options to change verbosity levels

Enjoy the new beta release of PLIP.

Not yet fully tested and still experimental

• deployment to PyPi
• Singularity image (Singularity on GitHub | Singularity Desktop for macOS)
• Docker commands on Windows and macOS