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openstructure
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ff9f5b30826033b14fba6d61a5edd64ce8eb6820
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cmake_boost_refactor
data_viewer
develop
protected
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mmtf
no_boost_filesystem
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remove unused variable
chain mapping: Introduce new rigid mapping strategy: greedy_single_rmsd
scoring: Adapt Scorer to reduced restrictions on rnums in chain mapping
chain mapping: Less restrictions on residue numbers in ChainMapper
lDDT: remove any requirements on residue numbers
define __hash__ for ResNum makes it usable as key in a dict
typo: SCHWED-5783 fix wrong text
doc: SCHWED-5783 clarify expectations
feat: read/write SDF from/to string
Merge branch 'ligand_scoring' into develop
Merge branch 'develop' into ligand_scoring
doc: SCHWED-5783 note about symmetry assignment for RMSD
chain mapping: make optimized scores available in mapping functions
cleanup: SCHWED-5783 reorganize results and doc
feat: SCHWED-5783 report substructure matches
OMF - raw data access for per residue bfactor averages
fix: SCHWED-5783 also save lDDT-PLI if RMSD is better
doc: SCHWED-5783 typo
refactor: SCHWED-5783 expose topn as variable
doc: SCHWED-5783 ligand assigment
cleanup: SCHWED-5783 remove unused legacy code
doc: SCHWED-5873 new dictionary layout
Merge branch 'develop' into ligand_scoring
fix: SCHWED-5783 don't erase better chain mappings
update CHANGELOG
include per-interface qs scores in Scorer
Enable QS-score computations for single interfaces
fix: SCHWED-5783 distinguish between 0 lDDT and no match
generalize DockQ score names
fix: SCHWED-5783 catch absence of ligands
fix: SCHWED-5783 make element uppercase by convention
delete dead code
refactor: don't expose graphs
refactor: SCHWED-5783 shorten calls
fix: SCHWED-5783 element case is unspecified in OST
Minor documentation improvement
cleanup: SCHWED-5783 drop assignment matrices
refactor: use chain/resname dict to avoid qualified name as keys
feat: SCHWED-5783 add transform to output
doc: atom_count and bond_count
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