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schwede
openstructure
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4a9a833d
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4a9a833d
authored
5 months ago
by
Studer Gabriel
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update CHANGELOG
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@@ -18,6 +18,18 @@ Changes in Release 2.9.0
* The mmCIF reader now refuses to read in files with multiple data blocks
(except in fault tolerant mode), and warns about mmCIF files containing
more than one model (atom_site.pdbx_PDB_model_num).
* GDT produces slightly higher scores. It's an optimization problem in the
end to find the highest possible fraction of CA atoms that superpose within
a specified threshold. OpenStructure GDTTS scores are now on average 0.21
points lower (range [0, 100]) than LGA when computed on all CASP15 TS models.
* Enable DockQ on protein-nucleotide and nucleotide-nucleotide interfaces.
* Enable per-atom lDDT scores.
* Optionally compute ICS/IPS scores on trimmed model. Reason for that is
scoring with incomplete target structures. The full ICS/IPS scores may
consider contacts between residues that are not resolved as false positives,
even though there is no experimental evidence. The approach with trimmed
models removes any model residue that cannot be mapped to the target
structure before scoring.
* Several bug fixes and improvements.
Changes in Release 2.8.0
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