diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 0e6c4c7a792e9e919ac39a948ae89523c7efe940..68c4c91e887ac527fb44c15547142349a8864f04 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -17,15 +17,18 @@ Changes in Release 2.4.0 * Stereochemistry related algorithms in mol.alg.stereochemistry. Identifies clashes and non-sensible bond lengths/angles based on parameterizations from CCP4 MON_LIB. + * Add non-polymer/small molecule ligand scoring algorithm with lDDT-PLI and + symmetry-corrected ligand RMSD scores that were used in CASP15. * Better compression in OMF structure format. - * One central scoring object: mol.alg.scoring.Scorer. Access to all - OpenStructure specific scoring capabilities including required - pre-processing of model/reference (cleanup, stereochemistry checks, - chain mapping etc.). + * Two central scoring objects to access to all OpenStructure specific scoring + capabilities. Tertiary and quaternary structures and interactions, including + required pre-processing of model/reference (cleanup, stereochemistry checks, + chain mapping etc.) with mol.alg.scoring.Scorer. + Non-polymer/small molecule ligands with mol.alg.ligand_scoring.LigandScorer. * Re-write of compare-structures action to include newly developed chain mapping and scores. The old action is available as compare-structures-legacy. - * Add compare-ligand-structures action which computes lDDT-PLI and ligand RMSD - scores in protein complexes. + * Add compare-ligand-structures action which computes lDDT-PLI and + symmetry-corrected ligand RMSD scores in protein complexes. * Several minor bug fixes and improvements. Changes in Release 2.3.1