ProDy 2.4 Series =============================================================================== .. contents:: :local: 2.4.1 (Aug 11, 2023) ------------------------------------------------------------------------------ **New Features**: * New function writeBILD to write modes in BILD format for viewing in Chimera/ChimeraX * New function addMissingAtoms based on PDBFixer or OpenBabel * Added Seaborn kernel density estimator (KDE) options to showProjection like Kaynak et al., 2022 * Added options to control adjust_text for showProjection * Added unite_chains option to parseMMCIF to handle splitting over segments * New function interpolateModel based on SITUS ModeHunter * New ClustENM app * New module for analysing water bridges (only for Python 3) * New option nproc as a number of processors limit for solveEig, ANM, GNM and PCA calcModes **Bug Fixes and Improvements**: * Fixed Trajectory next frame overwriting with atoms linked * Important fixes to alignBioPairwise * Update to blastpdb to account for changes to on the NCBI side * Improvements to apps including writing matrices * Improved handling of mmCIF files including those from PDB-REDO **Full Changelog**: https://github.com/prody/ProDy/compare/v2.4.0...v2.4.1 2.4.0 (Feb 2, 2023) ------------------------------------------------------------------------------ **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 https://github.com/prody/ProDy/pull/1618 * @odcambc made their first contribution in https://github.com/prody/ProDy/pull/1634 * @hrnciar made their first contribution in https://github.com/prody/ProDy/pull/1372 **Full Changelog**: https://github.com/prody/ProDy/compare/v2.3.1...v2.4.0