Commits · 7e01a0d7a5e33357e6e25fcda2a6fa8a066cd678 · schwede / openstructure · GitLab

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Feb 20, 2023
- typo: SCHWED-5783 fix wrong text · 7e01a0d7
  Xavier Robin authored 2 years ago
  
  7e01a0d7
- doc: SCHWED-5783 clarify expectations · 248eb0d8
  Xavier Robin authored 2 years ago
  
  248eb0d8
Feb 17, 2023
- doc: SCHWED-5783 note about symmetry assignment for RMSD · 6a1076e9
  Xavier Robin authored 2 years ago
  
  6a1076e9
Feb 16, 2023
- cleanup: SCHWED-5783 reorganize results and doc · ff84e84c
  Xavier Robin authored 2 years ago
  
  ff84e84c
- feat: SCHWED-5783 report substructure matches · 7dca8ec5
  Xavier Robin authored 2 years ago
  
  7dca8ec5
Feb 15, 2023
- fix: SCHWED-5783 also save lDDT-PLI if RMSD is better · 81f7a793
  Xavier Robin authored 2 years ago
  
  81f7a793
Feb 10, 2023
- doc: SCHWED-5783 typo · 73e86906
  Xavier Robin authored 2 years ago
  
  73e86906
- refactor: SCHWED-5783 expose topn as variable · 62d83a35
  Xavier Robin authored 2 years ago
  
  62d83a35
- doc: SCHWED-5783 ligand assigment · daf36b3e
  Xavier Robin authored 2 years ago
  
  daf36b3e
- cleanup: SCHWED-5783 remove unused legacy code · a8dc81a9
  Xavier Robin authored 2 years ago
  a8dc81a9
- doc: SCHWED-5873 new dictionary layout · d6ac7c97
  Xavier Robin authored 2 years ago
  
  d6ac7c97
Feb 09, 2023
- fix: SCHWED-5783 don't erase better chain mappings · 23b750a9
  Xavier Robin authored 2 years ago
  23b750a9
Feb 06, 2023
- fix: SCHWED-5783 distinguish between 0 lDDT and no match · 8a38690a
  Xavier Robin authored 2 years ago
  
  8a38690a
- fix: SCHWED-5783 catch absence of ligands · e2e8a084
  Xavier Robin authored 2 years ago
  e2e8a084
Feb 01, 2023
- fix: SCHWED-5783 make element uppercase by convention · 1494e7dd
  Xavier Robin authored 2 years ago
  1494e7dd
Jan 30, 2023
- refactor: don't expose graphs · 244eee73
  Xavier Robin authored 2 years ago
  244eee73
- fix: SCHWED-5783 element case is unspecified in OST · 1d2abe08
  Xavier Robin authored 2 years ago
  
  1d2abe08
Jan 27, 2023
- cleanup: SCHWED-5783 drop assignment matrices · ed65571c
  Xavier Robin authored 2 years ago
  ed65571c
- refactor: use chain/resname dict to avoid qualified name as keys · dd555b97
  Xavier Robin authored 2 years ago
  
  dd555b97
Jan 26, 2023
- feat: SCHWED-5783 add transform to output · d2fbbd73
  Xavier Robin authored 2 years ago
  
  d2fbbd73
- doc: SCHWED-5783 values for unmapped ligands · 8ce60a37
  Xavier Robin authored 2 years ago
  
  8ce60a37
Jan 24, 2023
- fix: SCHWED-5783 add bonds to copied ligand · 896a60cc
  Xavier Robin authored 2 years ago
  
  896a60cc
- fix: SCHWED-5783 assign within function · ba860473
  Xavier Robin authored 2 years ago
  
  ba860473
- refactor: SCHWED-5783 defer assignment · 13c8ab8e
  Xavier Robin authored 2 years ago
  
  13c8ab8e
- feat: SCHWED-5783 report progress during processing · ca81bec6
  Xavier Robin authored 2 years ago
  
  ca81bec6
- feat: SCHWED-5783 raise if ligands are not connected · 11565642
  Xavier Robin authored 2 years ago
  
  11565642
Jan 23, 2023
- doc: SCHWED-5783 fixup doc · 997dd186
  Xavier Robin authored 2 years ago
  
  997dd186
- fix: SCHWED-5783 set graph attributes correctly · a4bb106d
  Xavier Robin authored 2 years ago
  a4bb106d
- cleanup: SCHWED-5783 code cleanup · 88397abc
  Xavier Robin authored 2 years ago
  
  88397abc
- fix: SCHWED-5783 no longer needed · e58a2afa
  Xavier Robin authored 2 years ago
  e58a2afa
- refactor: SCHWED-5783 use np.inf for consistency · fbb5102e
  Xavier Robin authored 2 years ago
  
  fbb5102e
- doc: SCHWED-5783 document new properties · 67a83442
  Xavier Robin authored 2 years ago
  
  67a83442
- feat: SCHWED-5783 report qualified name in mapping · d6d2e258
  Xavier Robin authored 2 years ago
  
  d6d2e258
- feat: SCHWED-5783 skip confusing local lDDT values · b4978ef2
  Xavier Robin authored 2 years ago
  
  b4978ef2
- feat: SCHWED-5783 silence the warnings · 68d45c2a
  Xavier Robin authored 2 years ago
  
  68d45c2a
Jan 20, 2023
- feat: SCHWED-5783 implement ligand assignment · d5e9393e
  Xavier Robin authored 2 years ago
  
  d5e9393e
Jan 19, 2023
- feat: SCHWED-5783 add check_resname · 7d956e81
  Xavier Robin authored 2 years ago
  
  7d956e81
- doc: SCHWED-5783 add new functions · fa54de98
  Xavier Robin authored 2 years ago
  
  fa54de98
- feat: SCHWED-5783 compute lDDT-PLI and RMSD · 9ddd09a8
  Xavier Robin authored 2 years ago
  
  9ddd09a8
- refactor: SCHWED-5783 rename LigandRMSD to SCRMSD · 76cea324
  Xavier Robin authored 2 years ago
  
  76cea324