Commits · c27d449d4ac5de1da8f5b6a5663ad2be3ca19894 · schwede / ProMod3 · GitLab

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Dec 23, 2024
- expose keep_sidechains flag in promod3.modelling.BuildSidechains · c27d449d
  Studer Gabriel authored 5 months ago
  
  c27d449d
Feb 10, 2022
- Add kwargs to modelling.MinimizeModelEnergy · 94eded67
  Studer Gabriel authored 3 years ago
  94eded67
Dec 28, 2021
- check for ring planarity · fa5ec318
  Studer Gabriel authored 3 years ago
  fa5ec318
Mar 04, 2021
- Remove requirement of terminal gaps having length > 1 in ModelTermini · 1590a8f0
  Studer Gabriel authored 4 years ago
  
  1590a8f0
Feb 12, 2020
- Bump modelling module to (c) 2020 · 9614df73
  Bienchen authored 5 years ago
  
  9614df73
Dec 14, 2019
- initial Python 3 commit · 8ffc3102
  Studer Gabriel authored 5 years ago
  8ffc3102
Jul 15, 2019
- SCHWED-4334 : fix gap handling in MM to allow reporting later. · df7df159
  Gerardo Tauriello authored 5 years ago
  
  View commits for tag 2.0.0-rc2 2.0.0-rc2
  
  df7df159
Jul 11, 2019
- SCHWED-4333 : remove early inf-catch as OpenMM may recover from it. · fa1f00e3
  Gerardo Tauriello authored 5 years ago
  fa1f00e3
Jul 10, 2019
- SCHWED-4334 : Make modelling issues accessible. · 8a6d1c94
  Gerardo Tauriello authored 5 years ago
  
  8a6d1c94
- SCHWED-4333 : Catch infinite energy in MM before it crashes. · 39701ab9
  Gerardo Tauriello authored 5 years ago
  
  39701ab9
May 31, 2019
- introduce termini modelling in default pipeline and build-model action · 67a169cf
  Studer Gabriel authored 6 years ago
  
  67a169cf
May 30, 2019
- make fragment sampling available in default modelling pipeline · b59dcd57
  Studer Gabriel authored 6 years ago
  
  b59dcd57
Nov 30, 2018
- Apply Apache Version 2.0 License · f0e8b7c9
  Studer Gabriel authored 6 years ago
  
  f0e8b7c9
Oct 03, 2018
- replace Dunbrack lib by our own backbone dependent rotamer libary · d4805f58
  Studer Gabriel authored 6 years ago
  
  d4805f58
Sep 27, 2018
- Avoid loading the rotamer library several times for one model. · 108c8f0e
  Studer Gabriel authored 6 years ago
  108c8f0e
Aug 13, 2018
- SCHWED-3566 : Report all stereo chemical problems correctly. · 533dcced
  Gerardo Tauriello authored 6 years ago
  
  533dcced
Mar 12, 2017
- move sidechain modelling pipelines into modelling module · d0a6e492
  Studer Gabriel authored 8 years ago
  
  d0a6e492
Jan 23, 2017
- remove experimental feature · 65bfab97
  Studer Gabriel authored 8 years ago
  65bfab97
Dec 26, 2016
- remove all mtm stuff · cb5b26ec
  Studer Gabriel authored 8 years ago
  cb5b26ec
- revert changes in _closegaps and pipeline to the state in develop branch · 6bbe3613
  Studer Gabriel authored 8 years ago
  6bbe3613
Dec 20, 2016
- Added functions to setup all atom scoring for modelling handle. · aaf893c4
  Gerardo Tauriello authored 8 years ago
  
  aaf893c4
- Default backbone scoring is now setup whenever needed (lazy initialization). · ff847e6d
  Gerardo Tauriello authored 8 years ago
  
  ff847e6d
- Code cleanup - Typos and pythonicity. · 6983ea45
  Gerardo Tauriello authored 8 years ago
  
  6983ea45
Nov 25, 2016
- sample termini per default with fragments and introduce caching of fragments · 1a567b25
  Studer Gabriel authored 8 years ago
  
  1a567b25
Nov 15, 2016
- give alternative ModellingHandles as optional argument in BuildFromRawModel · 98809cc4
  Studer Gabriel authored 8 years ago
  
  98809cc4
Nov 03, 2016
- Use new ost.mol.mm functionality to check for CPU platform. · 5f3efd5a
  Gerardo Tauriello authored 8 years ago
  
  5f3efd5a
Oct 04, 2016
- move all operations, that should lead to a gapless model into one function · b80eff3f
  Studer Gabriel authored 8 years ago
  b80eff3f
Aug 24, 2016
- SCHWED-1316 : catch NaN in energy minimization and abort. · 1007f6c7
  Gerardo Tauriello authored 8 years ago
  
  1007f6c7
Aug 18, 2016
- General cleanup of Python exports. · 3e034d2a
  Gerardo Tauriello authored 8 years ago
  
  3e034d2a
Aug 17, 2016
- Doc update: redesigned modelling module with new loop modelling code. · a8bba72a
  Gerardo Tauriello authored 8 years ago
  
  a8bba72a
Aug 12, 2016
- bugfix · c9a13edf
  Studer Gabriel authored 8 years ago
  
  c9a13edf
Aug 11, 2016
- SCHWED-1268 : Use scoring module in overall pipeline. · 2aa87fd2
  Gerardo Tauriello authored 8 years ago
  2aa87fd2
Aug 10, 2016
- directly connect OverallBackboneScorer with its BackboneScoreEnv to the ModellingHandle · 619cfbda
  Studer Gabriel authored 8 years ago
  
  619cfbda
Aug 09, 2016
- Small fixes and updated doc. · 601aa9fc
  Gerardo Tauriello authored 8 years ago
  
  601aa9fc
Jul 26, 2016
- make distance constraints useful · 884a473e
  Studer Gabriel authored 8 years ago
  
  884a473e
May 24, 2016
- SCHWED-785 : added timers in various parts of the code. · fcf589ec
  Gerardo Tauriello authored 9 years ago
  
  fcf589ec
May 19, 2016
- SCHWED-882 : tested that OpenMM CPU-platform-failure is properly caught with ext. force fields · 8d255672
  Gerardo Tauriello authored 9 years ago
  
  8d255672
May 17, 2016
- SCHWED-882 : tested external ff passing and added parameters to BuildFromRawModel · 16b611d7
  Gerardo Tauriello authored 9 years ago
  
  16b611d7
May 13, 2016
- SCHWED-882 : fixed return value of MinimizeModelEnergy · 3f99da8e
  Gerardo Tauriello authored 9 years ago
  
  3f99da8e
- SCHWED-882 : included externally parametrized ligands in energy minimization · 659edf1b
  Gerardo Tauriello authored 9 years ago
  
  659edf1b