Commits · ee518b3d850bef3f1b8658cc1dd169193995faa8 · Tomáš Pavlík / BAT2

Browse files

Jul 08, 2025
- 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
- update interface headers · 211cb609
  tomsko authored Jul 08, 2025
  
  211cb609
- add support for local working directory · 53ec7064
  tomsko authored Jul 08, 2025
  
  53ec7064
- add support for local working directory · aec1d47e
  tomsko authored Jul 08, 2025
  
  aec1d47e
- add support for api access to generated pdb file (without need to upload over ssh) · 5ba0a03f
  tomsko authored Jul 08, 2025
  
  5ba0a03f
- add extensive logging information · deef122d
  tomsko authored Jul 08, 2025
  
  deef122d
- add support for creating temporary file logs · f822bf00
  tomsko authored Jul 08, 2025
  
  f822bf00
- update print of time to work with lower python versions · ea54748b
  tomsko authored Jul 08, 2025
  
  ea54748b
Jul 06, 2025
- add suport to export simulations in MOL* · 952b2ee9
  tomsko authored Jul 06, 2025
  
  952b2ee9
Jun 23, 2025
- upload databases, update to signature generators, identifiers, and api endpoint · 4725b3a6
  tomsko authored Jun 23, 2025
  4725b3a6
Feb 21, 2025
- modify core executor for being able to process queue without need of queueing... · b7d39632
  Tomas Pavlik authored Feb 21, 2025
  b7d39632
- initial v2 · a8ca9236
  Tomas Pavlik authored Feb 21, 2025
  
  a8ca9236