PLIP v2.1.3

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
• many bug fixes
• multi-architecture Docker and Singularity (Singularity on GitHub | Singularity Desktop for macOS) images, CI deployment to Docker Hub, PyPi
• 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 PLIP.

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

PLIP v1.4.4b

• Improved parameters for water bridge detection
• Added unit test for PDB structure 1HPX
• PEP8 Changes
• Improved imports

PLIP v1.4.3b

• adds covalent linkage information to XML result files
• ready for deployment as Anaconda package
• small improvements and bugfixes

PLIP v1.4.2

• Adds "--name" option to change name of output files
• Adds "--nopdbcanmap" option to skip calculation of canonical->PDB mapping which can lead to segfaults with OpenBabel
• Improved handling of ligand names

PLIP v1.4.1

• Improved import of modules
• Corrections for README and documentation
• Several improvements for error handling
• independence from PyMOL when used without visualization features

PLIP v1.4.0b

• Full Python 3 Compatibility
• Read PDB files from stdin with "-f -" and write to stdout with "-O" (capital "O")
• Improves handling of fixed PDB files
• Option to turn off writing fixed PDB structures to a file ("--nofixfile")

PLIP v1.3.5

• Preparation for Python 3: Imports
• small correction for PDB fixing
• includes TODO files with user suggestions
• license adapted to GNU GPLv2

PLIP v1.3.4b

• DNA/RNA can be selected as receptor with --dnareceptor
• Composite ligands and intra-protein mode: Annotation which part of the ligand interacts with the receptor
• Improved handling of NMR structures
• Filter for extremely large ligands
• Speed-up for file reading and parallel visualization
• More debugging messages

PLIP v1.3.3

• Adds XML Parser module for PLIP XML files
• Detection of intramolecular interactions with --intra
• improved error correction in PDB files