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Created with Raphaël 2.2.02Mar128Feb222120171615109876131Jan3027262524232220191817161353123Dec222130Nov292818171615832131Oct2725427Sep252220141312876129Aug2625242322191816158432129Jul28272625131211658Jun32124May181710954228Apr27212019141312821Feb27Jan26252420192Dec29Nov2221191726Oct16Sep1518Aug30Jul15130Jun1710May76530Apr24Mar20Feb936Jan530Dec111018Nov1098654228Oct27252115131076517Sep28Aug20631Jul3027242322212018171615131097225Jun2218157218May131127Apr20171626Mar2319161163226Feb2524201918171413121110765329Jan171413107230Dec20191817169bugfixfeat: SCHWED-5481 inital compare-ligand-structures actionrevert qsscoring.py/compare-structures to state of release 2.3.1bugfixscoring: Use full ResNum (including ins code) to describe resscoring: bugfixcompare-structures: make stereochemistry issues JSON serializablecompare-structures: add fault_tolerant parsingcompare-structures: make model/reference optional argumentscompare-structures: Make errors more verbosenew compare structures action - compare-structures-newscoring: make alignments available as attributes of Scorer objectsimplifyremove unused variablechain mapping: Introduce new rigid mapping strategy: greedy_single_rmsdscoring: Adapt Scorer to reduced restrictions on rnums in chain mappingchain mapping: Less restrictions on residue numbers in ChainMapperlDDT: remove any requirements on residue numbersdefine __hash__ for ResNum makes it usable as key in a dicttypo: SCHWED-5783 fix wrong textdoc: SCHWED-5783 clarify expectationsfeat: read/write SDF from/to stringMerge branch 'ligand_scoring' into developMerge branch 'develop' into ligand_scoringdoc: SCHWED-5783 note about symmetry assignment for RMSDchain mapping: make optimized scores available in mapping functionscleanup: SCHWED-5783 reorganize results and docfeat: SCHWED-5783 report substructure matchesOMF - raw data access for per residue bfactor averagesfix: SCHWED-5783 also save lDDT-PLI if RMSD is betterdoc: SCHWED-5783 typorefactor: SCHWED-5783 expose topn as variabledoc: SCHWED-5783 ligand assigmentcleanup: SCHWED-5783 remove unused legacy codedoc: SCHWED-5873 new dictionary layoutMerge branch 'develop' into ligand_scoringfix: SCHWED-5783 don't erase better chain mappingsupdate CHANGELOGinclude per-interface qs scores in ScorerEnable QS-score computations for single interfaces