Commits · 6ce4d0e841a8fb1fb7567f01af39ab08248b7258 · schwede / openstructure

Oct 21, 2020
- Update README to be consistent with webpage texts. · 6ce4d0e8
  Gerardo Tauriello authored 4 years ago
  
  6ce4d0e8
Oct 15, 2020

python3: fix TypeError: '<' not supported between instances of 'dict' and 'dict' · 69f90c46

Xavier Robin authored 4 years ago

This bug is triggered only when mappings have the exact same RMSD and
python tries to inspect the dictionary for ties.
Added test for this specific case.

69f90c46

Oct 13, 2020
- bugfix · c27e0d43
  Studer Gabriel authored 4 years ago
  
  c27e0d43
Oct 10, 2020
- estimate the membrane accessible surface in FindMembrane algorithm · 2c7c63ac
  Studer Gabriel authored 4 years ago
  
  2c7c63ac
Oct 07, 2020
- unit test for mean lDDT calculation · 2b1ed0b9
  Studer Gabriel authored 4 years ago
  
  2b1ed0b9
- docu updates · 5780338e
  Studer Gabriel authored 4 years ago
  
  5780338e
Oct 06, 2020
- cosmetics · 584b735d
  Studer Gabriel authored 4 years ago
  
  584b735d
- export MeanlDDT data getter · db964dac
  Studer Gabriel authored 4 years ago
  
  db964dac
- cosmetics · 5446104b
  Studer Gabriel authored 4 years ago
  
  5446104b
Oct 05, 2020
- prototype implementation for avg local CA lddt values in a structural ensemble · 05aae294
  Studer Gabriel authored 4 years ago
  
  05aae294
Sep 17, 2020
- Merge branch 'master' into develop · 777a8472
  B13nch3n authored 4 years ago
  
  777a8472
- Merge branch 'release-2.1.0' into master · 3f430b4b
  B13nch3n authored 4 years ago
  
  View commits for tag 2.1.0 2.1.0
  
  3f430b4b
Aug 28, 2020
- fix DeprecationWarning: invalid escape sequence \d in regex · 6ec98029
  Xavier Robin authored 4 years ago
  
  6ec98029
Aug 20, 2020
- Added missing chem.types from the comounds dictionary · 70b3b05a
  B13nch3n authored 4 years ago
  
  70b3b05a
Aug 06, 2020
- SCHWED-4896: extend control in PDBize · 00a39f32
  B13nch3n authored 4 years ago
  
  View commits for tag 2.1.0-rc3 2.1.0-rc3
  
  00a39f32
- SCHWED-4896: Add IsOligosaccharide function with documentation and unit tests · e4709d79
  B13nch3n authored 4 years ago
  
  e4709d79
- Residue numbers must be unique when using them to align residues to a SEQRES · 8a47dff6
  Studer Gabriel authored 4 years ago
  
  8a47dff6
Jul 31, 2020
- Update versions in macOS installation instructions · 5e9dc9a0
  B13nch3n authored 4 years ago
  
  5e9dc9a0
- Fixed PDBize to restore bonds in branched entities correctly. · 3544f890
  B13nch3n authored 4 years ago
  
  View commits for tag 2.1.0-rc2 2.1.0-rc2
  
  3544f890
Jul 30, 2020
- Disallow rnums outside SEQRES range if try_resnum_first in AlignToSEQRES · 35f0429d
  Studer Gabriel authored 4 years ago
  
  35f0429d
- doc: SCHWED-862 we have InChI annotations in the compound lib · 922f0038
  Xavier Robin authored 4 years ago
  
  922f0038
- doc: make it clear that GetMMCifPDBChainTr needs an entity read with seqres=True · 1b5b6816
  Xavier Robin authored 4 years ago
  
  1b5b6816
Jul 27, 2020
- Update compile instructions for Ubuntu / Debian · a8319f0b
  Studer Gabriel authored 4 years ago
  
  a8319f0b
Jul 24, 2020
- Allow sip import in newer versions of PyQt5 · df08e03e
  Studer Gabriel authored 4 years ago
  
  df08e03e
Jul 23, 2020
- Update version to 2.1.0 · 74ba9aa5
  B13nch3n authored 4 years ago
  
  View commits for tag 2.1.0-rc 2.1.0-rc
  
  74ba9aa5
- Fix spelling · 35dbfe2c
  B13nch3n authored 4 years ago
  
  35dbfe2c
- Fix spelling · 28a21447
  B13nch3n authored 4 years ago
  
  28a21447
- simplify docu · 072f2500
  Studer Gabriel authored 4 years ago
  
  072f2500
- SCHWED-4858: Added changelog info for the carbohydrate extension · b5083323
  B13nch3n authored 4 years ago
  
  b5083323
- fix: SCHWED-4859 No overrun of insertion codes by large ligands · b41a8f63
  B13nch3n authored 4 years ago
  
  b41a8f63
- make HHblits unit test specific to version 3, as version 2 is deprecated · 7b801fe8
  Studer Gabriel authored 4 years ago
  
  7b801fe8
- clarify error message when determining HHblits version string · aeb0c11c
  Studer Gabriel authored 4 years ago
  
  aeb0c11c
- don't autoimport everything in binding module · 31a93662
  Studer Gabriel authored 4 years ago
  
  31a93662
- Use pdbx_entity_branch connectivity data in DNG · 73db0650
  B13nch3n authored 4 years ago
  
  73db0650
Jul 22, 2020
- update CHANGELOG · 2fd81d06
  Studer Gabriel authored 4 years ago
  
  2fd81d06
- Merge branch 'hhblits3' into develop · e77a96a6
  Studer Gabriel authored 4 years ago
  
  e77a96a6
- SCHWED-4851: some unit tests for branched entities · 84e18c01
  B13nch3n authored 4 years ago
  
  84e18c01
- Merge branch 'develop' into hhblits3 · 28f86140
  Studer Gabriel authored 4 years ago
  
  28f86140
- Revert "allow to extract template info from several LinearPositionContainer at once" · 087ea989
  Studer Gabriel authored 4 years ago
  
  This reverts commit e93d9378.
  087ea989
- Revert "Make data extraction helper specific to their tasks: DisCo and GMQE" · 741f69e2
  Studer Gabriel authored 4 years ago
  
  This reverts commit 156499e3.
  741f69e2