Commits · f13849f53b9ec0eaf853f65e05095dc0090c0fd3 · schwede / openstructure · GitLab

Snippets Groups Projects

Jul 24, 2023
- feat: SCHWED-5980 read charges in compound lib · f13849f5
  Xavier Robin authored 1 year ago
  
  f13849f5
- feat: SCHWED-6002 add SMILES to compound lib · 486a5b2b
  Xavier Robin authored 1 year ago
  
  486a5b2b
- update CHANGELOG · e2f2ee92
  Studer Gabriel authored 1 year ago
  
  e2f2ee92
- doc: SCHWED-5954 document unassigned ligand reporting · f6c110be
  Xavier Robin authored 1 year ago
  
  f6c110be
- feat: SCHWED-5954 add unassigned ligands to action · 6c3fccbd
  Xavier Robin authored 1 year ago
  
  6c3fccbd
Jul 22, 2023
- OMF: allow individual selection of LOSSY and INFER_POS options · 5295fcb7
  Studer Gabriel authored 1 year ago
  5295fcb7
Jul 21, 2023
- doc: add changelog for upcoming version · 12896f7e
  Xavier Robin authored 1 year ago
  
  12896f7e
- Merge branch 'sdf_v3000' into develop · c5d02d78
  Xavier Robin authored 1 year ago
  
  c5d02d78
- feat: support for V2000 M CHG lines · af6f07b7
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  af6f07b7
- refactor: custom GetLine to handle \r characters · 7e5f1c71
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  7e5f1c71
- test: add tests for V3000 SDF format · b174f9d8
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  b174f9d8
- feat: experimental V3000 SDF support · aff0121c
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  aff0121c
- refactor: separate parse and add · 1cd69a8b
  Xavier Robin authored 1 year ago
  
  1cd69a8b
- fix: resolve merge conflict · 08991a8e
  Xavier Robin authored 1 year ago
  
  08991a8e
- feat: SCHWED-5954 expose unassigned ligands. · b37b6521
  Xavier Robin authored 1 year ago
  b37b6521
- feat: SCHWED-5954 speed up · f83eb6f9
  Xavier Robin authored 1 year ago
  
  f83eb6f9
- feat: SCHWED-5954 find out reason for no assignment · e6e795ce
  Xavier Robin authored 1 year ago
  e6e795ce
- Merge branch 'develop' · d45b2f37
  Xavier Robin authored 1 year ago
  
  d45b2f37
Jul 20, 2023
- omf: update rotamer/oxygen compression · 9b144237
  Studer Gabriel authored 1 year ago
  9b144237
Jul 19, 2023
- chain mapping: update lDDT based mapping · 7add36ef
  Studer Gabriel authored 1 year ago
  7add36ef
- Chain Mapping: QSscore mapping code cleanup and speedups for large structures · fa58ebae
  Studer Gabriel authored 1 year ago
  
  fa58ebae
Jul 18, 2023
- qsscore: resolve edge case of interfaces without any mapped residues · 01cc025b
  Studer Gabriel authored 1 year ago
  
  01cc025b
Jul 14, 2023
- doc: update ost compare-ligand-structure action · 91f459c0
  Xavier Robin authored 1 year ago
  
  91f459c0
Jul 12, 2023
- OMF: cleanup rotamer compression · ec18f0df
  Studer Gabriel authored 1 year ago
  
  ec18f0df
Jul 10, 2023
- bugfix: setting an element wiped previsouly set attributes · 4fe31b58
  Studer Gabriel authored 1 year ago
  4fe31b58
- chain mapping: Change default of GetMapping convencience function · ffd0fbbd
  Studer Gabriel authored 1 year ago
  ffd0fbbd
- chain mapping: introduce greedy_prune_contact_map opt in GetQSScoreMapping · c35231aa
  Studer Gabriel authored 1 year ago
  c35231aa
Jul 07, 2023
- doc: link to said properties · 0abfd63e
  Xavier Robin authored 1 year ago
  
  0abfd63e
- doc: fix sphinx warnings about duplicate object description · 061412e7
  Xavier Robin authored 1 year ago
  
  061412e7
- doc: cleanup formatting · 4a1815f1
  Xavier Robin authored 1 year ago
  
  4a1815f1
- doc: alignments don't have generic properties · 3d669117
  Xavier Robin authored 1 year ago
  
  3d669117
- doc: link to generic properties · fb2e12f7
  Xavier Robin authored 1 year ago
  
  fb2e12f7
- doc: use correct class name · 5eb63c61
  Xavier Robin authored 1 year ago
  
  5eb63c61
- doc: typo · 4a471550
  Xavier Robin authored 1 year ago
  
  4a471550
- doc: add missing functions/methods from entity view · 39dbfd55
  Xavier Robin authored 1 year ago
  
  39dbfd55
- doc: add sub headings to facilitate navigation · 84b7360c
  Xavier Robin authored 1 year ago
  
  84b7360c
Jul 06, 2023
- fix: SCHWED-6001: only consider residues in chain mapper · be93bcc5
  Xavier Robin authored 1 year ago
  be93bcc5
- doc: add ViewForHandle · 8b581de8
  Xavier Robin authored 1 year ago
  
  8b581de8
Jul 05, 2023
- test charges with fault_tolerant · 23e4d4cb
  Xavier Robin authored 1 year ago
  
  23e4d4cb
- test doesn't need the default compound lib · d7147b40
  Xavier Robin authored 1 year ago
  
  d7147b40