From 8458162f31f52ea6692fb739642db2da5f72b91a Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 14 May 2025 17:49:12 +0200
Subject: [PATCH] update CHANGELOG
---
CHANGELOG.txt | 26 ++++++++++++++++++++++++++
1 file changed, 26 insertions(+)
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 46679610..34d26f21 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
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