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Created with Raphaël 2.2.09Apr53220Mar1586129Feb2820191615141312765432131Jan2925242322211712111098543231Dec30222120181398753130Nov2928272322211615149831Oct242322Sep2120191186429Aug2824231817161511109831Jul2726252422211918141210765329Jun282320191512652131May302625242316121110954221Apr2019629Mar28242317161310976532128Feb222120171615109876131Jan3027262524232220191817161353123Dec222130Nov292818remove quack_mode property from IOProfiledisable numpy support in C++ layerAdd logging output to the scoringdockq: enable parameterization for peptides as recommended by CAPRIChangelog entry for DOD being recognised as water.Make heavy water 'water' like the RCSB wants it.Set RMSD assignment as default in scorer tooUse RMSD only assignment by defaultfix: mixed up parameterschain mapping: adapt naive RMSD mapping threshold to what we describe in paperdoc: lddt_pli_radius should be >= radiuscleanup: ran black and reorganized the scriptfeat: add --version option to show OST versionbugfixchain mapping: enable subsampling as default for GetRMSDMappingchain mapping: introduce "heuristic" strategies in different optimizerschain mapping: modest refactorchain mapping: introduce naive_rmsd strategy in GetRigidMappinglddt: docu updatetest: add files needed for new testtest: also test behavior with rmsd_assignment=Truefix: handle None lddt_plimmCIF writer unit test for sugars, better handling of HETATMsmmCIF Writer test, di-nucleotideCheck that dipeptides are written as separate entities.mmCIF writer unitest, entities start at 1docu bugfixfix unit testmake contact scoring fast againput chain names in quotes whenever using the ost query languagefix: support for Python < 3.10make removing atoms fast againlddt: speedup for big complexesCreateBU: Set bond order when connecting atomscompare-structures: docu updateMerge branch 'ci_testing' into developCI: add compound libRevert "CI: test a CI failure"CI: test a CI failureCI: download compounds after first build