Commits · d88747ed2d9be773cf9d4cac583013ea3b5f5157 · Tomáš Pavlík / BAT2

Browse files

Aug 13, 2025
- add accession field · d88747ed
  tomsko authored Aug 13, 2025
  
  d88747ed
- decrease upper limit of atoms for molecule to be considered for SMILES signature · 8636906a
  tomsko authored Aug 13, 2025
  
  8636906a
- enable multiprocess exec · bb4761aa
  tomsko authored Aug 13, 2025
  
  bb4761aa
Aug 12, 2025
- fix files not being stored as basename · 684b7e83
  tomsko authored Aug 12, 2025
  
  684b7e83
- automatically dump task progress during execution of tasklist · 72d079fe
  tomsko authored Aug 12, 2025
  
  72d079fe
- fetch protein name (from uniprot, using PDB ascension) · 0d90bb14
  tomsko authored Aug 12, 2025
  
  0d90bb14
- sort similarity identifiers by similarity score · f18bb331
  tomsko authored Aug 12, 2025
  
  f18bb331
- save all provided and loaded files · c3fba6d2
  tomsko authored Aug 12, 2025
  
  c3fba6d2
Aug 10, 2025
- fix bug with task_progress_info not being mutable through all tasks · ebc2e63e
  tomsko authored Aug 10, 2025
  
  ebc2e63e
- fix bug with task_progress_info not being mutable through all tasks · e2b04c16
  tomsko authored Aug 10, 2025
  
  e2b04c16
- improve error reporting, add additional metadata for simulations · ed3510f7
  tomsko authored Aug 10, 2025
  
  ed3510f7
Jul 09, 2025
- add support for (crude) segment classification into macromolecule categories · 94e93ea7
  tomsko authored Jul 09, 2025
  
  94e93ea7
- make alphafind fail faster · 723b6eb6
  tomsko authored Jul 09, 2025
  
  723b6eb6
- more alphafind debug logs · bb0e88e1
  tomsko authored Jul 09, 2025
  
  bb0e88e1
- fix bug with ssh deletion during deployment settings · 054c9bf1
  tomsko authored Jul 09, 2025
  
  054c9bf1
- add more logging · 9d6838de
  tomsko authored Jul 09, 2025
  
  9d6838de
Jul 08, 2025
- further restrict protein identification using SMILES · e0f9ce9e
  tomsko authored Jul 08, 2025
  
  e0f9ce9e
- update possible bug in pdb export if simulation contains corrupted data · 8fd56c93
  tomsko authored Jul 08, 2025
  
  8fd56c93
- add upper limit of atoms for signature generation using SMILES · ee518b3d
  tomsko authored Jul 08, 2025
  
  ee518b3d
- fix bug with export of atoms to mmcif file · 2c53f1d8
  tomsko authored Jul 08, 2025
  
  2c53f1d8
- fix bug with temporary uuid sharing · 2054d657
  tomsko authored Jul 08, 2025
  
  2054d657
- log close of the task-based logger handle · abd496f2
  tomsko authored Jul 08, 2025
  
  abd496f2
- update name of the log file · 4d992413
  tomsko authored Jul 08, 2025
  
  4d992413
- fix cache location w.r. to deployment · 071631a6
  tomsko authored Jul 08, 2025
  
  071631a6
- fix database location w.r. to deployment · 2bf6bb3e
  tomsko authored Jul 08, 2025
  
  2bf6bb3e
- fix bug with non-existing temporary section · 92231422
  tomsko authored Jul 08, 2025
  
  92231422
- update requirements · 82193603
  tomsko authored Jul 08, 2025
  
  82193603
- update .gitignore · c0bf652d
  tomsko authored Jul 08, 2025
  
  c0bf652d
- update .gitignore · a5412ce7
  tomsko authored Jul 08, 2025
  
  a5412ce7
- remove unused files · f96109d0
  tomsko authored Jul 08, 2025
  
  f96109d0
- add configuration for deployment functionality of BAT2 · 98bc13e0
  tomsko authored Jul 08, 2025
  
  98bc13e0
- update requirements to reflect used libraries · 563d926b
  tomsko authored Jul 08, 2025
  
  563d926b
- add more extensive logging · 4565b8bd
  tomsko authored Jul 08, 2025
  
  4565b8bd
- add more extensive logging · c108045a
  tomsko authored Jul 08, 2025
  
  c108045a
- add functionality for storing task UUID · 5a6a2d97
  tomsko authored Jul 08, 2025
  
  5a6a2d97
- add support for temporary file logging · 6c258823
  tomsko authored Jul 08, 2025
  
  6c258823
- update source of ResultsFile · 70bb5168
  tomsko authored Jul 08, 2025
  
  70bb5168
- remove vmd visualization generation · 5bcc259b
  tomsko authored Jul 08, 2025
  
  5bcc259b
- fix water metadata fetching · 99440878
  tomsko authored Jul 08, 2025
  
  99440878
- add more extensive logging · 04d2ec58
  tomsko authored Jul 08, 2025
  
  04d2ec58