diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 3e0f907ae284424631f868c9d145bae6586f67b9..135c5a6936cfef202bc3a9ffbded2d6d26e91bd5 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -5,9 +5,23 @@ Changes in Release 2.4.0 based, natively supports complexes and is able to score DNA/RNA. The deprecated lDDT implementation remains for consistency. * Add algorithms to establish one to one mappings between chains in a reference - structure and a model. + structure and a model. Chain mappings can be derived by optimizing oligomeric + lDDT, RMSD or QS-score. * Substitution matrixes for RNA/DNA to compute alignments: seq.alg.IDENTITY and - seq.alg.NUC44 + seq.alg.NUC44. + * Add binding to DockQ (https://github.com/bjornwallner/DockQ) as well as an + OpenStructure specific implementation of it. Also allows to extract CAPRI + specific oligo scores (fnat, fnonnat, irmsd, lrmsd etc.) + * Reimplentation of QS-score in mol.alg.qsscore. Implements speedups and + heavy caching which benefits heavy enumeration approaches in chain mapping. + * Stereochemistry related algorithms in mol.alg.stereochemistry. Identifies + clashes and non-sensible bond lengths/angles based on parameterizations from + CCP4 MON_LIB. + * 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.). * Several minor bug fixes and improvements. Changes in Release 2.3.1