diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 4667961009c09f1f2bea92ee750c3aa3630b1082..34d26f217e4d214928ab51433e1d122d41d6310a 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -1,9 +1,35 @@ Changes in Release 2.10.0 -------------------------------------------------------------------------------- + * Fixed a bug in Molck where atoms in unknown residues would not be cleaned up with rm_unk_atoms=True. * Changed default MolckSettings so that rm_unk_atoms defaults to True. + * Chain mapping updates: + * In a first step, groups of identical chains need to be indentified in the + reference structure. The default is sequence based clustering. Now this + can be set explicitely and the compare-structures/compare-ligand-structures + actions extract this information from the mmCIF entity record if the + structure is provided as mmCIF file. + * Model chains need to be assigned to any of these groups which is done + by maximum sequence identity upon alignment. Previous behavior: use + max sequence identity to force an assignment. New behavior: specify a + minimum sequence identity below which a model chain is considered + unassigned. The comparison actions use 70%. + * Add chain mapping method described by AF2-Multimer + (https://doi.org/10.1101/2021.10.04.463034). Available as + ChainMapper.GetAFMMapping. + * Remove "greedy_fast" strategies in ChainMapper.GetlDDTMapping\ + ChainMapper.GetQSScoreMapping + * OMF updates: + * Construct assemblies + * Getters for residue numbers, backbone traces and occupancies + * OMF support in mmCIF writer * Added details in documentation for Molck. + * add lDDTScorer.DRMSD - Distance RMSD that operates on distance differences. + * Remove custom boost configuration code . Use preferred way of boost provided + configuration files for newer cmake/boost versions. + * Silence CMake warnings + * Several bug fixes and improvements. Changes in Release 2.9.3