Protein-Ligand Interaction Profiler (PLIP) - Analyze non-covalent protein-ligand interactions in 3D structures

• Automatic grouping of composite ligands (e.g. polysaccharides)
• Proper handling of alternative conformations in PDB structures
• Exclusion of modified residues as ligands
• Improved detection of hydrogen bonds
• Prioritization of hydrogen bonds
• Adds atom type description in the output files
• Basic support for usage on Windows (without multithreading)
• Option to turn multithreading off by setting maxthreads to 0
• Improved detection of hydrogen bond donors in ligands
• Adaption of standard parameters
• Fixes a bug in PyMOL visualization script leading to missing or wrong interactions with pseudoatoms
• Fixes a bug leading to duplicate or triplicate detection of identical pi-cation interactions with guanidine
• Adds now unit tests
• Small changes to existing unit tests for new features

• Option to change detection thresholds permanently or for single runs
• Option to (de)activate output for images, PyMOL session files and XML files
• Changed standard behaviour to output of RST report only
• Information on sidechain/backbone hydrogen bond type
• Sorted output
• Detection of more flavors of halogen bonds
• Fixed bug leading to duplicate interactions with quartamine groups

• Initial Release