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PLIP v1.2.0

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@ssalentin ssalentin released this 10 Sep 09:02
· 470 commits to master since this release
v1.2.0
81e6b13
  • Support for DNA and RNA as ligands
  • Detection of metal complexes with proteins/ligands, including prediction of geometry
  • Extended result files with detailed information on binding site residues and unpaired atoms
  • Support for zipped and gzipped files
  • Rich verbose mode in command line with information on detected functional groups and interactions
  • Automatic fixing of common errors in custom PDB files
  • Refined binding site selection
  • Better overall performance
  • Initial test suite for metal coordination
  • Classification of ligands
  • Improves detection of aromatic rings and interactions involving aromatic rings
  • Single nucleotides and ions not excluded anymore as ligands
  • Generation of canonical smiles for complete (composite) ligands
  • Generation of txt files is now optional
  • Basic support for PDBQT files
  • Correct handling of negative chain positions of ligands
  • Improved check for valid PDB IDs
  • Fixes several bugs
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