From 5489ef30b2b93b3c7bcef1cc3af7fd8fa887f446 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 8 Feb 2023 08:54:19 +0100
Subject: [PATCH] update CHANGELOG
---
CHANGELOG.txt | 18 ++++++++++++++++--
1 file changed, 16 insertions(+), 2 deletions(-)
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 3e0f907ae..135c5a693 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
--
GitLab