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openstructure
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460bb95fdf95c8aa0449935f39403b43c73e0e40
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8
cmake_boost_refactor
data_viewer
develop
protected
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mmtf
no_boost_filesystem
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stereochemistry unit tests
Correct naming in hardcoded stereochemistry parameters
Explicitely strip " from atom names for stereochemistry param
integrate new stereochemistry code into ost.mol.alg.scoring.Scorer
Introduce ClashInfo, BondViolationInfo, AngleViolationInfo
Support inter residue bond/angles in stereochemistry checks
default stereo parameters from CCP4 MON_LIB
move doc of old stereo checks into own deprecated section
Add function to filter structure by stereochemistry issues: StereoCheck
stereochemistry documentation
bugfix
add stereochemistry Python module
lDDT: bugfix
Allow all ASCII characters when parsing chain names in CAD score results
enable CAD score in Scorer object
enable chain mappings in CAD score binding
Ensure correct elements for terminal oxygens when using AMBER forcefield
avoid floating point accuracy edge case in unit test
Scorer object that provides a framework for various scores available in ost
ensure proper processing of Entity when calling Molck
make ClustalW unit test independent of sequence order
Add missing definitions
reorder/group related definitions
DockQ binding: improve error handling
qsscore: distinguish between QS_global and QS_best
add binding for DockQ (https://github.com/bjornwallner/DockQ)
chain mapping: handle case of no surviving residues in ProcessStructure
chain mapping: expose internal alignment functionality of ChainMapper
chain mapping: Deal with corner case in GetRepr
chain mapping: make structure processing functionality available
chain mapping: Extend processing of input structures
chain mapping: add flat mapping to MappingResult.JSONSummary
Avoid TypeError when lDDT is None
chain mapping: Get one-to-one flat mapping out of mapping result
Allow '.' as B-factor in mmCIF files.
chain mapping: Add substructure attribute to ReprResult object
lDDT: filter out hydrogens/deuterium in CustomCompound
bugfix
doc: there is no SetResidueName function, use RenameResidue instead
chain mapping: guarantee that proper EntityViews are attached
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