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openstructure
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b3a9897d2989ebb2a9a89f500161cfccfd9c6172
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include number of model chains in chain mapping heuristic
test: SCHWED-5783 add missing test file
feat: SCHWED-5783 enable tests in CI
test: SCHWED-5783 test the right matrix
doc: fix duplicate object description warning
doc: SCHWED-5783 fixup doc
fix: SCHWED-5783 set graph attributes correctly
cleanup: SCHWED-5783 code cleanup
fix: SCHWED-5783 no longer needed
Merge remote-tracking branch 'origin/develop' into ligand_scoring
test: SCHWED-5783 updated matrix access
test: SCHWED-5783 test the score results
refactor: SCHWED-5783 use np.inf for consistency
doc: SCHWED-5783 document new properties
feat: SCHWED-5783 report qualified name in mapping
feat: SCHWED-5783 skip confusing local lDDT values
feat: SCHWED-5783 silence the warnings
guard against nonsense results in ChainMapper.GetRepr()
code cleanup
change way of selecting interface residues in order to be consistent with DockQ
dockq refactor
feat: SCHWED-5783 implement ligand assignment
test: SCHWED-5783 speedup test
feat: SCHWED-5783 add check_resname
doc: SCHWED-5783 add new functions
Merge branch 'develop' into ligand_scoring
feat: SCHWED-5783 compute lDDT-PLI and RMSD
feat: SCHWED-5783 get flat chain mapping for representation
refactor: SCHWED-5783 rename LigandRMSD to SCRMSD
bugfix
refactor: SCHWED-5783 move by_atom_index to ResidueToGraph
Re-enable Qt 5.10
feat: SCHWED-5783 document more assumptions
feat: SCHWED-5783 ensure is_ligand is set properly upon Copy()
feat: SCHWED-5783 implement symmetry-corrected RMSD
Optionally pass alignments to DockQ
remove extra empty lines
doc: IsLigand and IsProtein
feat: SCHWED-5783 document assumptions better
scoring: ensure that DockQ is only computed for polypep chains
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