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schwede
openstructure
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f731e0d0
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f731e0d0
authored
5 months ago
by
Xavier Robin
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Add more minor things to the CHANGELOG
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Changes in Release 2.9.0
--------------------------------------------------------------------------------
* lDDT-PLI now penalizes added model contacts by default.
* Updated unassigned reasons (model and target) to better reflect changes
to ligand scoring made in OST 2.8.0.
* Added CSV output (--output-format csv) and by model (rather than target)
ligand output (--by-model-ligand-output) to compare-ligand-structures
ligand output (--by-model-ligand-output) to compare-ligand-structures
action.
* Improved logging and output of compare-ligand-structures action.
* Residue SetChemType() is now exposed in Python.
* Allow reading of BIRD compounds in PRDCC format in the compound library.
Compounds in PRD formats cannot be read and are rejected cleanly.
* The chemdict_tool executable now exits with an error status if no compound
were imported.
* The SDF writer populates the program name and time line (2) as per SDF
specification.
* 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).
* Several bug fixes and improvements.
Changes in Release 2.8.0
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