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v2.4.0

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@jamesmkrieger jamesmkrieger released this 03 Feb 14:01
01d5313

New Features:

  • New function alignBioPairwise to address Biopython deprecation
  • Added gromos rmsd clustering
  • New data_type option for refineEnsemble to use seqid instead of rmsd
  • New ignore_ids option for mergeMSA to use different ids for interacting proteins

Bug Fixes and Improvements:

  • Fixed error during writeout PQR file
  • Proper handling of fragments when bonds are absent
  • Setting the atoms for ensemble even if the atoms is a subset
  • Allowing setFlags to take scalar values
  • Transpose princ axes matrix to get columns
  • New flag selpdbter to keep ter lines in selections
  • No sorting of strands in writing
  • Add cif datafiles to setup
  • Select app help fix
  • Fixes to mmcif parsing
  • Improvements to cutoffs in Dali filtering
  • Fix to protein definition
  • Set matrix interactive to false and fix to axes3d usage for matplotlib 3.6
  • Improved requirements
  • Fix to fetchPDB for files with two dots but not gz ending

New Contributors:

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