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PLIP v1.0.2

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@ssalentin ssalentin released this 16 Mar 13:17
· 519 commits to master since this release
v1.0.2
1acdbb6
  • 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
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