Commits · be93bcc5590f606543dc3f0063dea207399a8278 · schwede / openstructure · GitLab

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Jul 06, 2023
- fix: SCHWED-6001: only consider residues in chain mapper · be93bcc5
  Xavier Robin authored 1 year ago
  be93bcc5
Jul 03, 2023
- fix: copy the right matrix · 0aabec62
  Xavier Robin authored 1 year ago
  0aabec62
Jun 28, 2023
- fix: only copy the view atoms if a ResidueView is given · 4fbae74e
  Xavier Robin authored 1 year ago
  
  4fbae74e
- fix: residue may be invalid if an EntityView was given as input · f6e39f35
  Xavier Robin authored 1 year ago
  
  f6e39f35
Jun 06, 2023
- move warning message to the right spot · 3e4f3cdf
  Michele Leemann authored 2 years ago
  
  3e4f3cdf
Jun 01, 2023
- fix: SCHWED-5540 add missing argument · a0d43e03
  Xavier Robin authored 2 years ago
  
  a0d43e03
May 31, 2023
- inject custom global chain mappings in LigandScorer · c16807cf
  Studer Gabriel authored 2 years ago
  c16807cf
- Control exhaustive enumeration in chain mapping from compare actions · 9c000e33
  Studer Gabriel authored 2 years ago
  
  9c000e33
- fix: compute chain mapping only once · 9ddc4b1c
  Xavier Robin authored 2 years ago
  
  9ddc4b1c
May 30, 2023
- doc: SEQRES no longer needed. · 94ba93d6
  Xavier Robin authored 2 years ago
  94ba93d6
May 26, 2023
- feat: SCHWED-5540 implement fixed RMSD-based assignment · 0700f460
  Xavier Robin authored 2 years ago
  0700f460
May 25, 2023
- feat: SCHWED-5540 enable global chain mapping optionally · 6ecb119a
  Xavier Robin authored 2 years ago
  6ecb119a
May 24, 2023
- refactor: SCHWED-5540 rename lDDT-BS to lDDT-LP in ligand scoring · f48e5248
  Xavier Robin authored 2 years ago
  
  f48e5248
Mar 16, 2023
- doc: SCHWED-5481 missing space breaks layout · 10f8ab9d
  Xavier Robin authored 2 years ago
  
  10f8ab9d
- doc: SCHWED-5481 make example easier to run · 9457acc4
  Xavier Robin authored 2 years ago
  
  9457acc4
- fix: SCHWED-5481 allow renaming chains · 09f0677c
  Xavier Robin authored 2 years ago
  09f0677c
Mar 13, 2023
- doc: SCHWED-5481 fix Sphinx links · e243f902
  Xavier Robin authored 2 years ago
  
  e243f902
- doc: SCHWED-5481 more details on scores · 3a76353d
  Xavier Robin authored 2 years ago
  
  3a76353d
- refactor: SCHWED-5481 -ec instead of -cr, report inconsistencies · 98ebf05e
  Xavier Robin authored 2 years ago
  
  98ebf05e
Mar 10, 2023
- refactor: SCHWED-5481 expose residues · abb82d88
  Xavier Robin authored 2 years ago
  abb82d88
Mar 09, 2023
- refactor: SCHWED-5481 use ResNum as dictionary key · 71601716
  Xavier Robin authored 2 years ago
  
  71601716
Mar 02, 2023
- feat: SCHWED-5481 inital compare-ligand-structures action · 53d59b37
  Xavier Robin authored 2 years ago
  
  53d59b37
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