Commits · f5af65195d27252d0d2a55e60e9914e18e33386a · schwede / openstructure · GitLab

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Aug 23, 2023
- OMF: remove functionality to generate biounits on the fly · f5af6519
  Studer Gabriel authored 1 year ago
  f5af6519
- refactor: mol.alg.scoring / compare-structures · 38989614
  Studer Gabriel authored 1 year ago
  38989614
Aug 18, 2023
- fix: messed up RMSD assignment · 4175597e
  Xavier Robin authored 1 year ago
  
  4175597e
- fix: report file errors with message and exit code · 5fada6fb
  Xavier Robin authored 1 year ago
  
  5fada6fb
- OMF: cleanup · 0e3c008a
  Studer Gabriel authored 1 year ago
  
  0e3c008a
Aug 17, 2023
- refactor OMF · e3d26432
  Studer Gabriel authored 1 year ago
  e3d26432
- test: add more tests for FindCompounds · 4dfb5216
  Xavier Robin authored 1 year ago
  4dfb5216
- doc: improve FindCompounds description · 599a0dd6
  Xavier Robin authored 1 year ago
  
  599a0dd6
Aug 16, 2023
- feat: FindCompounds for SMILES, InChI, formula · 3eb3b00b
  Xavier Robin authored 1 year ago
  3eb3b00b
- fix: try with a different sorting syntax · c7cba4a8
  Xavier Robin authored 1 year ago
  
  c7cba4a8
- fix: CAD score test broken with classic CAD · 2d694306
  Xavier Robin authored 1 year ago
  
  2d694306
- feat: add obsolete information in compound lib · 6d884cf1
  Xavier Robin authored 1 year ago
  6d884cf1
Aug 15, 2023
- feat: Find compound by SMILES or InChI code/key · d6de1def
  Xavier Robin authored 1 year ago
  
  d6de1def
- fix SQL injection · c941b153
  Xavier Robin authored 1 year ago
  
  c941b153
- test: skip explicitly · f36779d1
  Xavier Robin authored 1 year ago
  
  f36779d1
Aug 11, 2023
- doc: fix small typos · 291cb80e
  Xavier Robin authored 1 year ago
  
  291cb80e
- refactor: simplify unassigned_*_ligands · 7174087a
  Xavier Robin authored 1 year ago
  7174087a
- doc: improve unassigned ligand descriptions · 29fba4d8
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  29fba4d8
- doc: document end of support for compound libs < 1.5.0 · 9cd9ae9a
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  9cd9ae9a
- fix deprecation warning about invalid escape sequence · 9810a61e
  Xavier Robin authored 1 year ago and Xavier Robin committed 1 year ago
  
  9810a61e
Aug 10, 2023
- Add oligo contact score · 8892bb91
  Studer Gabriel authored 1 year ago
  8892bb91
Aug 09, 2023
- fix: ligand maps must always be available · 8074b86b
  Xavier Robin authored 1 year ago
  
  8074b86b
Aug 08, 2023
- fix: adjust error message · 19747a86
  Xavier Robin authored 1 year ago
  
  19747a86
- Reverted CentOS update. · 933511ef
  Bienchen authored 1 year ago
  
  933511ef
- Trying a recent CentOS version (same as BC2 cluster) · 837253e2
  Bienchen authored 1 year ago
  
  837253e2
- fix: support multiple charges in M CHG line · 383facd6
  Xavier Robin authored 1 year ago
  
  383facd6
Jul 31, 2023
- Update version to 2.6.0 · 95920202
  Studer Gabriel authored 1 year ago
  
  View commits for tag 2.6.0-rc 2.6.0-rc
  
  95920202
Jul 27, 2023
- fix: SCHWED-4345 fix validity of views too · 3a67511d
  Xavier Robin authored 1 year ago
  
  3a67511d
- doc: SCHWED-4345 add note on memory management · 1f1713a4
  Xavier Robin authored 1 year ago
  
  1f1713a4
- fix: SCHWED-4345 allow returning null pointer. · 9215b6e7
  Xavier Robin authored 1 year ago
  9215b6e7
- refactor: SCHWED-4345 use same logic for IsValid and CheckValidity · c117aa66
  Xavier Robin authored 1 year ago
  c117aa66
- refactor: SCHWED-4345 move IsValid to the implementation · 3a8a2360
  Xavier Robin authored 1 year ago
  
  3a8a2360
Jul 26, 2023
- fix: SCHWED-4345 check pointers before returning · c454b5c7
  Xavier Robin authored 1 year ago
  c454b5c7
- feat: SCHWED-5954 report type of isomorphism · ca664e4d
  Xavier Robin authored 1 year ago
  
  ca664e4d
- feat: SCHWED-5954 report disconnected ligands. · b2947b24
  Xavier Robin authored 1 year ago
  b2947b24
- fix: SCHWED-5954 report no ligands instead of raising an error · f7b42cf3
  Xavier Robin authored 1 year ago
  
  f7b42cf3
- feat: SCHWED-5954 log unassigned ligands · c310c586
  Xavier Robin authored 1 year ago
  
  c310c586
- feat: report possible compatibiltiy issues · 131d149a
  Xavier Robin authored 1 year ago
  
  131d149a
- refactor: explicitly drop pre-1.5.0 compound libs · 812e856c
  Xavier Robin authored 1 year ago
  
  812e856c
Jul 25, 2023
- test: warn about outdated or missing libs · ee7f24e8
  Xavier Robin authored 1 year ago
  
  ee7f24e8