Commits · de707c8da2723ce2390915ce2e141c458dae15b5 · schwede / openstructure · GitLab

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Sep 16, 2021
- OMF documentation · de707c8d
  Studer Gabriel authored 3 years ago
  
  de707c8d
- add basic OMF unit tests · 6c842b38
  Studer Gabriel authored 3 years ago
  
  6c842b38
- integer packing bug in OMF · fd095dd6
  Studer Gabriel authored 3 years ago
  
  fd095dd6
- Proper rounding when doing integer compression for floats · f1334f09
  Studer Gabriel authored 3 years ago
  
  f1334f09
- handle inter-chain bonds in assymetric unit · bd3b4595
  Studer Gabriel authored 3 years ago
  
  bd3b4595
Aug 18, 2021
- add support for AAindex database (Kawashima et al., 2000) · c3ce0b79
  Studer Gabriel authored 3 years ago
  
  c3ce0b79
Jul 30, 2021
- process all _struct_conf_type.id in mmcif_pdbx_v50.dic · 7d7f31a1
  Studer Gabriel authored 3 years ago
  
  7d7f31a1
Jul 15, 2021
- Documentation fix · e49384ca
  Bienchen authored 3 years ago
  
  e49384ca
- PDBize: do not put chains marked as 'polymer' in the ligand chain. · 2fd5b4cd
  Bienchen authored 3 years ago
  
  2fd5b4cd
May 10, 2021
- Initial version of mmseqs2 binding · 40d3e502
  Ariadni Boziki authored 3 years ago
  
  40d3e502
May 07, 2021
- HHblits binding needs to set abspath to filename variable · 84e37f04
  Studer Gabriel authored 4 years ago
  84e37f04
- move stuff out of header file · d9fdb9a0
  Studer Gabriel authored 4 years ago
  
  d9fdb9a0
- use integer packing instead of storing outliers in separate vecs · e6b9a408
  Studer Gabriel authored 4 years ago
  
  e6b9a408
May 06, 2021
- hacks to reduce omf file size · 101ee424
  Studer Gabriel authored 4 years ago
  
  101ee424
May 05, 2021
- speedups · 54c92c15
  Studer Gabriel authored 4 years ago
  
  54c92c15
- initial commit for experimental binary file format · 89e78278
  Studer Gabriel authored 4 years ago
  89e78278
Apr 30, 2021
- python3: fix TypeError: '<' not supported between instances of 'dict' and 'dict' · 4aad75f5
  Studer Gabriel authored 4 years ago
  4aad75f5
Mar 24, 2021
- fix namespace · 23e7b0d9
  Studer Gabriel authored 4 years ago
  
  23e7b0d9
- move PagedArray datastructure to base module · 5e212cb6
  Studer Gabriel authored 4 years ago
  5e212cb6
- check for valid data stream when reading PagedArray · 24ea7a8c
  Studer Gabriel authored 4 years ago
  
  24ea7a8c
Feb 20, 2021
- Extend the documentation of InsertChain · 84fb7478
  Bienchen authored 4 years ago
  
  84fb7478
Feb 09, 2021
- avoid atan2(0.0, 0.0) in Dihedral::SetAngleICS · 9153648f
  Studer Gabriel authored 4 years ago
  
  9153648f
Feb 03, 2021
- No need for special treatment. Gets handled fine at a later stage. · 9a0654f7
  Studer Gabriel authored 4 years ago
  
  9a0654f7
Jan 05, 2021
- avoid capture_output kwarg in subprocess.run as it would require Python 3.7 · 5a749fae
  Studer Gabriel authored 4 years ago
  
  5a749fae
- Fallback if dssp binding is used with dssp 4 (https://github.com/PDB-REDO/dssp ) · da57a1f6
  Studer Gabriel authored 4 years ago
  
  da57a1f6
- correct setup of testing data · ade72b67
  Studer Gabriel authored 4 years ago
  
  ade72b67
Dec 30, 2020
- make img.base.test_image unit test more permissive · 76a54130
  Studer Gabriel authored 4 years ago
  76a54130
- make mol.mm.simulation unit test more permissive · e276434b
  Studer Gabriel authored 4 years ago
  e276434b
Dec 11, 2020
- Clarify that it's to keep ICS up-to-date and not lazy eval. · 70a3fef8
  Gerardo Tauriello authored 4 years ago
  
  70a3fef8
- Clarify to use XCSEditor to access EditorBase functions · c1d67e30
  Xavier Robin authored 4 years ago
  
  c1d67e30
- Fix Sphinx hyperlink reference syntax · fff160f0
  Xavier Robin authored 4 years ago
  
  fff160f0
Dec 10, 2020
- doc: add undocumented functions/classes/objects in seq.alg · 66db387a
  Xavier Robin authored 4 years ago
  
  66db387a
- Allow first argument to SequenceIdentity to be named · e24c61a1
  Xavier Robin authored 4 years ago
  
  e24c61a1
Nov 10, 2020
- fix: cleanup temp file also in case DSSP failed. · b3a9897d
  Xavier Robin authored 4 years ago
  
  b3a9897d
- Update macOS installation instructions · d121f260
  B13nch3n authored 4 years ago
  
  d121f260
Nov 09, 2020
- update CMake dependency · b4314b88
  Studer Gabriel authored 4 years ago
  
  b4314b88
Nov 08, 2020
- Detect Boost and Python using functionality provided by CMake instead of our own code. · 5fe181b5
  Studer Gabriel authored 4 years ago
  5fe181b5
Nov 06, 2020
- Add Known Issues to compile instructions · 63041a9b
  Studer Gabriel authored 4 years ago
  63041a9b
Nov 05, 2020
- Use recommended RCSB URLS for remote repositories · e3b28b17
  Studer Gabriel authored 4 years ago
  e3b28b17
Nov 04, 2020
- set fog parameters while rendering overall scene · 65d5ec85
  Studer Gabriel authored 4 years ago
  65d5ec85