diff --git a/CHANGELOG.txt b/CHANGELOG.txt index b7b9879aa97e04ca459f9a1151efc97fd73ba529..406518a8eb0617e93ffde7a289536b271900c5e4 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -21,12 +21,12 @@ Changes in Release x.x.x now use RMSD based chain mapping when scoring oligos. * scoring.Scorer and compare-structures action can now optionally enable peptide specific parameterizations as defined by the CAPRI community for - DockQ related scores (fnat, fnonnat, irmsd, lrmsd). - * ChainMapper.GetMapping now uses backbone only lDDT with inclusion radius - 30A as target function if nucleotide chains are present. Protein only - structures still use QS-score as target function as before. + DockQ related scores (fnat, fnonnat, irmsd, lrmsd). * Ligand scoring refactoring. lDDT-PLI and symmetry corrected RMSD are now - completely separated. + completely separated and this comes with API changes. This also affects + trg/mdl ligand assignment which now differs between the two. lDDT-PLI + definition has been changed and slightly different results can be + expected. * Breaking changes in compare-ligand-structures action output - run 'ost compare-ligand-structures -h' for more information. * Added 'full_bs_search' argument in ligand scoring. Binding sites for @@ -45,6 +45,12 @@ Changes in Release x.x.x * Enable parasail (https://github.com/jeffdaily/parasail) as drop-in replacement for naive LocalAlign/GlobalAlign/SemiGlobalAlign implementations. Must be enabled at compile time - see installation instructions. + * Alignments in ChainMapper now use SemiGlobalAlign instead of GlobalAlign + strategy in order to improve the alignment of terminal regions. + * ChainMapper.GetMapping now uses backbone only lDDT with inclusion radius + 30A as target function if nucleotide chains are present. Protein only + structures still use QS-score as target function as before. + * Remove ost.io.IoProfile.quack_mode property * Several bug fixes and improvements. Changes in Release 2.7.0