v2.4.0
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:
- @changephilip made their first contribution in #1618
- @odcambc made their first contribution in #1634
- @hrnciar made their first contribution in #1372
Full Changelog: v2.3.1...v2.4.0