Version 3.0.0

Full Changelog: https://github.com/pharmai/plip/CHANGES.txt

• added new --regions flag to enable detection of interactions between protein regions (by @snbolz)
• reworked XML and TXT report file naming; changes default behavior
• introduced pyproject.toml to ensure compliance with Python packaging standards
• updated Dockerfile
• fixed switched coordinates of halogen bond acceptor and donor atoms
• fixed handling of PDB input passed as string
• fixed handling of modified residues in protein and peptide ligands
• several minor bug fixes

New Contributors

• @snbolz made their first contribution in #168
• @CtrlShanya made their first contribution in #178

Full Changelog: v2.4.0...v3.0.0

Version 2.4.0

What's Changed

• Workaround to fix and install openbabel bindings by @mestia in #161
• Added Chains flag to command tool by @PhiCMS in #163
• Update Dockerfile by @mestia in #162

New Contributors

• @PhiCMS made their first contribution in #163

Full Changelog: v2.3.1...v2.4.0

v2.3.1

What's Changed

• fixes NumPy DeprecationWarning by @QY0831 in #150
• Fixes several mistakes in interaction detection with peptide ligands by @kalinni in #153
• Fixes a mistake in hydrogen bond acceptor identification by @kalinni in #151
• Fixes mistakes in waterbridge detection and filtering by @kalinni in #152

New Contributors

• @QY0831 made their first contribution in #150

Full Changelog: v2.3.0...v2.3.1

Version 2.3.0

What's Changed

• Fixes PDB file correction for multi-model structures by @kalinni in #120
• Fixes a bug when using --nofix by @zrt in #126
• fixes salt bridge detection for nucleic acid receptors by @sungekim in #127
• Updates ImageMagick to version 7 and makes its use platform independent by @kalinni in #144

New Contributors

• @zrt made their first contribution in #126
• @sungekim made their first contribution in #127

Full Changelog: v2.2.2...v2.3.0

Version 2.2.2

• fixed a bug that cause encoding errors to be thrown on some systems and Docker images

Version 2.2.1

• streamlines citation information
• adds new paper as standard reference

Version 2.2.0

This minor release bundles a few things:

• atom-level interaction detection for the receptor side
• proper handling of multi-model structures incl. visualization
• reports now contain information about the model that was analyzed

Version 2.1.9

• bug fixes in DNA handling

Version 2.1.8 - Atom-level Interactions

• PLIP now reports all individual atoms that engage in interactions
• minor code optimizations

Version 2.1.7 - Minor Bug Fixes

This is the PLIP Christmas release 🎄 🎅 Thanks to all supporters and contributors.

• fixes minor bugs when handling multiple models from command line
• removes legacy compatibility code for MacOS
• fixes issues when visualizing in PyMOL for other models than the first one