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schwede
openstructure
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9fbdd0d4
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9fbdd0d4
authored
9 months ago
by
Studer Gabriel
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update CHANGELOG
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588d76f6
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@@ -21,12 +21,12 @@ Changes in Release x.x.x
now use RMSD based chain mapping when scoring oligos.
* scoring.Scorer and compare-structures action can now optionally enable
peptide specific parameterizations as defined by the CAPRI community for
DockQ related scores (fnat, fnonnat, irmsd, lrmsd).
* ChainMapper.GetMapping now uses backbone only lDDT with inclusion radius
30A as target function if nucleotide chains are present. Protein only
structures still use QS-score as target function as before.
DockQ related scores (fnat, fnonnat, irmsd, lrmsd).
* Ligand scoring refactoring. lDDT-PLI and symmetry corrected RMSD are now
completely separated.
completely separated and this comes with API changes. This also affects
trg/mdl ligand assignment which now differs between the two. lDDT-PLI
definition has been changed and slightly different results can be
expected.
* Breaking changes in compare-ligand-structures action output - run
'ost compare-ligand-structures -h' for more information.
* Added 'full_bs_search' argument in ligand scoring. Binding sites for
...
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@@ -45,6 +45,12 @@ Changes in Release x.x.x
* Enable parasail (https://github.com/jeffdaily/parasail) as drop-in
replacement for naive LocalAlign/GlobalAlign/SemiGlobalAlign implementations.
Must be enabled at compile time - see installation instructions.
* Alignments in ChainMapper now use SemiGlobalAlign instead of GlobalAlign
strategy in order to improve the alignment of terminal regions.
* ChainMapper.GetMapping now uses backbone only lDDT with inclusion radius
30A as target function if nucleotide chains are present. Protein only
structures still use QS-score as target function as before.
* Remove ost.io.IoProfile.quack_mode property
* Several bug fixes and improvements.
Changes in Release 2.7.0
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