Commits · a6c14d639debc5d045dd997de04c396719e1647a · schwede / openstructure · GitLab

Snippets Groups Projects

Jun 23, 2016
- Set version number to 1.6 · a6c14d63
  Bienchen authored 8 years ago
  
  a6c14d63
- SCHWED-1087: removed inexistent restrict_chains parameter for LoadMMCIF. · ae808965
  Gerardo Tauriello authored 8 years ago
  ae808965
- Code cleanup: added tests for amino acids and updated doc. for structure comparisons. · d97d8f50
  Gerardo Tauriello authored 8 years ago
  
  d97d8f50
- speed up of ResidueNameToAminoAcid function · 54f551a0
  Studer Gabriel authored 8 years ago
  54f551a0
- fix bug, so the transform to upper case letters in the residue name has an actual effect · f0f58599
  Studer Gabriel authored 8 years ago
  
  f0f58599
- SCHWED-1068: Added code to compare structures attached to a multiple seq. aln. · 7babbd69
  Gerardo Tauriello authored 8 years ago
  7babbd69
Jun 20, 2016
- Merge branch 'master' into develop · 869e7351
  Bienchen authored 8 years ago
  
  869e7351
- Merge branch 'release-1.5' · 2df18821
  Bienchen authored 8 years ago
  
  View commits for tag 1.5.0 1.5.0
  
  2df18821
Jun 14, 2016
- Inlined DihedralAngle and ensured Real-ops used for increased performance. · e1f3b216
  Gerardo Tauriello authored 8 years ago
  
  e1f3b216
Jun 08, 2016
- update docu · c7c58a09
  Studer Gabriel authored 8 years ago
  
  c7c58a09
- add functionality to convert residue names to AminoAcid enum · 0338fb57
  Studer Gabriel authored 8 years ago
  
  0338fb57
- add missing exports · b10d9c73
  Studer Gabriel authored 8 years ago
  
  b10d9c73
May 30, 2016
- Minor fixes in doc and unusable default parameter in svd_superpose · 9430784b
  Gerardo Tauriello authored 8 years ago
  
  9430784b
May 25, 2016
- Fix in dcd reader to allow reading of dcd files written by namd 2.11 · 322f73bd
  BIOPZ-Johner Niklaus authored 8 years ago
  322f73bd
May 20, 2016
- SCHWED-924: added check for ATTN entries in antechamber output. · 7c3f6e67
  Gerardo Tauriello authored 8 years ago
  
  7c3f6e67
- SCHWED-924: incorporated Antechamber based ff parameter generation · 4e11731d
  Gerardo Tauriello authored 8 years ago
  4e11731d
May 13, 2016
- Added function to calculate the probabilities of a predicted contact to be correct. · 9754221e
  BIOPZ-Johner Niklaus authored 8 years ago
  
  9754221e
Apr 01, 2016
- Fixed LoadEntity to accept format string. · 4ffc9738
  Gerardo Tauriello authored 9 years ago
  
  4ffc9738
Mar 01, 2016
- Updated version to 1.5 · a6cc3a3e
  Bienchen authored 9 years ago
  
  a6cc3a3e
- updated changelog · aad78004
  Studer Gabriel authored 9 years ago
  
  aad78004
- Updated changelog · 9dfcae79
  BIOPZ-Johner Niklaus authored 9 years ago
  
  9dfcae79
- Updated changelog · 6b9e0531
  Bienchen authored 9 years ago
  
  6b9e0531
Feb 29, 2016
- Cleaned up compile warnings (signed/unsigned). · a8c24bed
  Gerardo Tauriello authored 9 years ago
  
  a8c24bed
- update changelog for dependencies and ProfileHandle · 54bedc12
  Gerardo Tauriello authored 9 years ago
  
  54bedc12
- CMake update to ensure that compunds lib copy is named 'compounds.chemlib' · b2ff583a
  Gerardo Tauriello authored 9 years ago
  
  b2ff583a
- update changelog for mm stuff · e80ec793
  Studer Gabriel authored 9 years ago
  
  e80ec793
- Merge branch 'master' into develop · 71ac343b
  Bienchen authored 9 years ago
  
  71ac343b
- correctly set the plugin path in the cmake example · ba308f60
  Studer Gabriel authored 9 years ago
  
  ba308f60
- make the example run.... · fe0d0e62
  Studer Gabriel authored 9 years ago
  
  fe0d0e62
- Merge branch 'hotfix-1.4.1' · 14b32e6a
  Bienchen authored 9 years ago
  
  View commits for tag 1.4.1 1.4.1
  
  14b32e6a
Feb 26, 2016
- Exported InChI from compoundslib to Python · f950e5a7
  Bienchen authored 9 years ago
  
  f950e5a7
- Put new InChI stuff in changelog · 5b0e6de4
  Bienchen authored 9 years ago
  
  5b0e6de4
- Retrieve InChIs via FindCompound in C++ · b52e85cf
  Bienchen authored 9 years ago
  
  b52e85cf
- Put new InChI stuff in changelog · 0419848b
  Bienchen authored 9 years ago
  
  0419848b
- Also load InChI key into the compoundslib, ment to be machine readable · 71cffd9a
  Bienchen authored 9 years ago
  
  71cffd9a
- Added InChI to comoundslib, enabled name in compoundslib · dce93795
  Bienchen authored 9 years ago
  
  dce93795
- Added inchi to compound · ef0ad315
  Bienchen authored 9 years ago
  
  ef0ad315
- Added indices for compound descritpors · 9be29bc5
  Bienchen authored 9 years ago
  
  9be29bc5
- Added new loop type in chemdict format · ad68af7f
  Bienchen authored 9 years ago
  
  ad68af7f
- Added column inchi_code to the compoundslib · 5d552c42
  Bienchen authored 9 years ago
  
  5d552c42