Commits · 627f06c73e66b2f5d937c2d055d23195bdd3493d · schwede / openstructure · GitLab

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Feb 17, 2025
- scoring: add examples for compare-structures and compare-ligand-structures actions · 627f06c7
  Studer Gabriel authored 2 months ago
  
  627f06c7
- Edit README - change do markdown · d7a48548
  Studer Gabriel authored 2 months ago
  
  d7a48548
- Update version to 2.9.2 · acc9ec5c
  Studer Gabriel authored 2 months ago
  
  acc9ec5c
Dec 19, 2024
- Merge branch 'release-2.9.1' · 4f6d278b
  Studer Gabriel authored 4 months ago
  
  View commits for tag 2.9.1 2.9.1
  
  4f6d278b
- Update version to 2.9.1 · b3b0cd94
  Studer Gabriel authored 4 months ago
  
  b3b0cd94
- update CHANGELOG · 6b810037
  Studer Gabriel authored 4 months ago
  
  6b810037
- compare-ligand-structures action: remove dead code · 5c64bae5
  Studer Gabriel authored 4 months ago
  
  5c64bae5
- compare-ligand-structures action: pass fault_tolerant flag to PDB parser · d1e864d0
  Studer Gabriel authored 4 months ago
  
  d1e864d0
- compare-ligand-structures action: assign filename as structure name · a9c6e1af
  Studer Gabriel authored 4 months ago
  a9c6e1af
Dec 13, 2024
- OMF: avoid infinit loop when reconstructing compressed tri-peptides · 7c221f71
  Studer Gabriel authored 4 months ago
  
  7c221f71
Dec 10, 2024
- ligand scoring: refactoring of input processing · 5cfda76c
  Studer Gabriel authored 4 months ago
  5cfda76c
- Python export of GetHashCode for mol.EntityHandle · 3cd4b8be
  Studer Gabriel authored 4 months ago
  
  3cd4b8be
- Python export of IsNucleotideLinking for conop.Compound · cc5a17c6
  Studer Gabriel authored 4 months ago
  
  cc5a17c6
Nov 20, 2024
- Fix typo · 265be86a
  Gerardo Tauriello authored 5 months ago
  
  265be86a
Oct 24, 2024
- Merge branch 'master' into develop · 993239a6
  Studer Gabriel authored 6 months ago
  
  993239a6
- Merge branch 'release-2.9.0' · af72d4d1
  Studer Gabriel authored 6 months ago
  
  View commits for tag 2.9.0 2.9.0
  
  af72d4d1
- Merge branch 'develop' into release-2.9.0 · c85aa97e
  Xavier Robin authored 6 months ago
  
  c85aa97e
Oct 23, 2024
- Skip reserved compounds in our compound library · b7e0bec6
  Xavier Robin authored 7 months ago
  
  b7e0bec6
Oct 21, 2024
- docu update · 093cd0fe
  Studer Gabriel authored 6 months ago
  
  093cd0fe
- Reduce max_symmetries for LDDT-PLI · 5228a164
  Xavier Robin authored 6 months ago
  5228a164
- Add control over max_symmetries to action · e081495b
  Xavier Robin authored 6 months ago
  
  e081495b
- log: increase verbosity level of symmetries · 10831370
  Xavier Robin authored 6 months ago
  10831370
Oct 18, 2024
- bugfix: correctly parse numeric types in compare-ligand-structures action · 313eab47
  Studer Gabriel authored 6 months ago
  
  313eab47
Oct 17, 2024
- Clarify error message. · a97dc4d4
  Xavier Robin authored 6 months ago
  a97dc4d4
- SDF reader reads .mol files as well · 01016615
  Xavier Robin authored 6 months ago
  
  01016615
- typo · ff4f8c64
  Xavier Robin authored 6 months ago
  
  ff4f8c64
- doc: IO profiles in SDF reader · 750146f1
  Xavier Robin authored 6 months ago
  
  750146f1
- 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 6 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