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Commit 5489ef30 authored by Studer Gabriel's avatar Studer Gabriel
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update CHANGELOG

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...@@ -5,9 +5,23 @@ Changes in Release 2.4.0 ...@@ -5,9 +5,23 @@ Changes in Release 2.4.0
based, natively supports complexes and is able to score DNA/RNA. The based, natively supports complexes and is able to score DNA/RNA. The
deprecated lDDT implementation remains for consistency. deprecated lDDT implementation remains for consistency.
* Add algorithms to establish one to one mappings between chains in a reference * 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 * 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. * Several minor bug fixes and improvements.
Changes in Release 2.3.1 Changes in Release 2.3.1
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