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schwede
openstructure
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8458162f
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8458162f
authored
1 month ago
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Studer Gabriel
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update CHANGELOG
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Changes in Release 2.10.0
Changes in Release 2.10.0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
* Fixed a bug in Molck where atoms in unknown residues would not be cleaned up
* Fixed a bug in Molck where atoms in unknown residues would not be cleaned up
with rm_unk_atoms=True.
with rm_unk_atoms=True.
* Changed default MolckSettings so that rm_unk_atoms defaults to 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.
* 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
Changes in Release 2.9.3
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