Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
O
openstructure
Manage
Activity
Members
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Container Registry
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
schwede
openstructure
Commits
5489ef30
Commit
5489ef30
authored
2 years ago
by
Studer Gabriel
Browse files
Options
Downloads
Patches
Plain Diff
update CHANGELOG
parent
cadb50c1
No related branches found
Branches containing commit
No related tags found
Tags containing commit
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
CHANGELOG.txt
+16
-2
16 additions, 2 deletions
CHANGELOG.txt
with
16 additions
and
2 deletions
CHANGELOG.txt
+
16
−
2
View file @
5489ef30
...
...
@@ -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
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment