Commits · b253af37f6af2463bc4f844c92d5106a16a46f59 · schwede / openstructure · GitLab

Snippets Groups Projects

Oct 17, 2024
- feat: add IOProfiles in SDF reader for bad bonds · b253af37
  Xavier Robin authored 6 months ago
  b253af37
Oct 15, 2024
- Make bb_rmsd the RMSD of superposed atoms · 8d790f14
  Xavier Robin authored 6 months ago
  8d790f14
- Update ligand scoring doc · 0d368e87
  Xavier Robin authored 6 months ago
  
  0d368e87
- doc: fix Sphinx warning · 42460bf5
  Xavier Robin authored 6 months ago
  
  42460bf5
- update CHANGELOG · 4a9a833d
  Studer Gabriel authored 6 months ago
  
  4a9a833d
- Add more minor things to the CHANGELOG · f731e0d0
  Xavier Robin authored 6 months ago
  
  f731e0d0
- Typos · 577da27a
  Xavier Robin authored 6 months ago
  
  577da27a
- doc: minor improvements for ligand scorer objects · 9a076593
  Xavier Robin authored 6 months ago
  
  9a076593
- Update CHANGELOG · ce2c5d10
  Xavier Robin authored 6 months ago
  
  ce2c5d10
- Update version to 2.9.0 · 37e7eb88
  Studer Gabriel authored 6 months ago
  
  37e7eb88
Oct 02, 2024
- remove GDT attributes from chain_mapping.ReprResult · e8548fbe
  Studer Gabriel authored 7 months ago
  e8548fbe
Oct 01, 2024
- bugfix: avoid segfault when aligning empty sequences with parasail · fe622ee2
  Studer Gabriel authored 7 months ago
  fe622ee2
Sep 17, 2024
- lddt: bugfix only affecting per-atom lDDT scores · 7899f5fb
  Studer Gabriel authored 7 months ago
  7899f5fb
- scoring: correctly handle per-atom lDDT scores in case of stereochecks · 5e3b4667
  Studer Gabriel authored 7 months ago
  
  5e3b4667
- lDDT: avoid zero division when computing per-atom lDDT scores · b3ddebb8
  Studer Gabriel authored 7 months ago
  
  b3ddebb8
Sep 16, 2024
- compare-structures: set lddt inclusion radius as argument · 056fe8f4
  Studer Gabriel authored 7 months ago
  056fe8f4
Sep 13, 2024
- ics/ips: make per-interface scores for trimmed variant available · f8e75963
  Studer Gabriel authored 7 months ago
  
  f8e75963
Sep 10, 2024
- ICS/IPS: Optionally compute on trimmed model · a1872fae
  Studer Gabriel authored 7 months ago
  a1872fae
Sep 06, 2024
- fix: inconsistent residues is a tuple of residues · 18406407
  Xavier Robin authored 7 months ago
  
  18406407
Sep 04, 2024
- lddt: enable per-atom lDDT scores · 4e6e8305
  Studer Gabriel authored 8 months ago
  
  4e6e8305
Aug 28, 2024
- compare-structures: add rigid scores specific chain mapping in json output · ab68e3e1
  Studer Gabriel authored 8 months ago
  
  ab68e3e1
- compare-structures: report correct transformation matrix for rigid scores · 828c0c5a
  Studer Gabriel authored 8 months ago
  
  828c0c5a
Aug 27, 2024
- dockq: enable protein-nucleotide and nucleotide-nucleotide interfaces · fe12482b
  Studer Gabriel authored 8 months ago
  
  fe12482b
- fix deprecated link in Gitlab workflow · 0aa1b4a1
  Xavier Robin authored 8 months ago
  
  0aa1b4a1
- fix FTP link to be deprecated in November 2024 · b0c51026
  Xavier Robin authored 8 months ago
  b0c51026
- fix: rename CSV columns · 456beb98
  Xavier Robin authored 8 months ago
  456beb98
- feat: add extra data to the CSV output · de5cb3ba
  Xavier Robin authored 8 months ago
  de5cb3ba
- fix: show correct ligands in full results output · 33bc9591
  Xavier Robin authored 8 months ago
  
  33bc9591
Aug 21, 2024
- Rename chain of SDF ligands · 5604ef16
  Xavier Robin authored 8 months ago
  5604ef16
- log: reduce verbosity · 7712d2e1
  Xavier Robin authored 8 months ago
  
  7712d2e1
Aug 20, 2024
- fix: restore traceback · bb198577
  Xavier Robin authored 8 months ago
  
  bb198577
- Raise an error for nucleic acids in DockQ · 3575123c
  Xavier Robin authored 8 months ago
  
  3575123c
- Rename binding_site and model_representation states · 452684cf
  Xavier Robin authored 8 months ago
  452684cf
- fix: report disconnected rather than single_ligand_issue · 087f6bbe
  Xavier Robin authored 8 months ago
  087f6bbe
Aug 19, 2024
- doc: correct argument names · 212c5cc5
  Xavier Robin authored 8 months ago
  
  212c5cc5
- doc: restore unassigned states and add new codes · ba9b467e
  Xavier Robin authored 8 months ago
  
  ba9b467e
Aug 09, 2024
- chain mapping: reduce likelihood of grouping dissimilar sequences together · fe259ddf
  Studer Gabriel authored 8 months ago
  fe259ddf
- scoring: Log update · 4c30c576
  Studer Gabriel authored 8 months ago
  
  4c30c576
- scoring: force peptide/nucleotide connectivity based on residue numbers · 79df8803
  Studer Gabriel authored 8 months ago
  79df8803
Aug 08, 2024
- scoring.Scorer: allow to set custom lDDT SymmetrySettings · 8ebc5c21
  Studer Gabriel authored 8 months ago
  
  8ebc5c21