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schwede
openstructure
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47561829
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47561829
authored
2 years ago
by
Xavier Robin
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doc: add LigandScorer to changelog
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@@ -17,15 +17,18 @@ Changes in Release 2.4.0
* Stereochemistry related algorithms in mol.alg.stereochemistry. Identifies
clashes and non-sensible bond lengths/angles based on parameterizations from
CCP4 MON_LIB.
* Add non-polymer/small molecule ligand scoring algorithm with lDDT-PLI and
symmetry-corrected ligand RMSD scores that were used in CASP15.
* 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.).
* Two central scoring objects to access to all OpenStructure specific scoring
capabilities. Tertiary and quaternary structures and interactions, including
required pre-processing of model/reference (cleanup, stereochemistry checks,
chain mapping etc.) with mol.alg.scoring.Scorer.
Non-polymer/small molecule ligands with mol.alg.ligand_scoring.LigandScorer.
* Re-write of compare-structures action to include newly developed chain
mapping and scores. The old action is available as compare-structures-legacy.
* Add compare-ligand-structures action which computes lDDT-PLI and
ligand RMSD
scores in protein complexes.
* Add compare-ligand-structures action which computes lDDT-PLI and
symmetry-corrected ligand RMSD
scores in protein complexes.
* Several minor bug fixes and improvements.
Changes in Release 2.3.1
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