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openstructure
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a2260f31fbef3da69a9039b66da30a68eece2056
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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
Merge branch 'develop' into ligand_scoring
no need to enforce matching residue numbers in PatchDockQ scores
bugfix
integrate OST DockQ implementation in Scorer object
OST specific DockQ implementation
doc: document BondHandle
fix: enable passing by argument (makes documentation easier)
refactor: add common properties of other handles
doc: there is no 'other' property (not possible)
feat: SCHWED-5783 add networkx dependency
feat: SCHWED-5783 don't rename/renumber ligands
doc: add ligand_scoring to online doc
doc: fix error message
fix: SCHWED-5783 update only if used
test: SCHWED-5783 activate tests in make check
Merge branch 'develop' into ligand_scoring
fix: copy chain type and description in Copy()
feat: SCHWED-5783 skeleton for ligand scoring
feat: SCHWED-5783 accept ligands as input
Merge branch 'develop' into ligand_scoring
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