Commits · master · Ihosvany Camps / RxDock · GitLab

Dec 09, 2020
- Converted data/Elements.dat to JSON · 61f2aed8
  Vedran Miletić authored Dec 09, 2020
  
  61f2aed8
Oct 26, 2020
- Added compatibility with old style Rbt* SF and SiteMapper classes · 4349595b
  Sebastian Jennen authored Oct 26, 2020
  
  4349595b
- Fixed missing "what" message for derived Error classes · 96783c55
  Sebastian Jennen authored Oct 26, 2020
  
  96783c55
Oct 24, 2020
- Handled error exit from rxcmd subcommands dock and cavity-search · 18f3c30e
  Sebastian Jennen authored Oct 24, 2020
  
  18f3c30e
Oct 18, 2020
- Updated dependencies (subproject WrapDB files) · bccdf31e
  Sebastian Jennen authored Oct 18, 2020
  
  bccdf31e
Sep 15, 2020
- Bumped Eigen wrap to 3.3.7-3 · 64ec28fb
  Jon Turney authored Sep 15, 2020
  64ec28fb
Aug 19, 2020
- Prefixed with rxdock. and lowercased scoring function names · a3639494
  Vedran Miletić authored Aug 20, 2020
  
  a3639494
Aug 15, 2020
- Replaced rbcavity and rbdock with equivalent rxcmd commands · fecdc7ad
  Vedran Miletić authored Aug 15, 2020
  
  fecdc7ad
Aug 14, 2020
- Introduced public API and started developing CLI using it · fd164a10
  Vedran Miletić authored Aug 14, 2020
  fd164a10
Aug 12, 2020
- Added quote printing function, will be used by future CLI · 50c05b0e
  Vedran Miletić authored Aug 12, 2020
  
  50c05b0e
- Moved symbol export macros from Rbt.h into a separate header · 9791cd4c
  Vedran Miletić authored Aug 12, 2020
  9791cd4c
Aug 06, 2020
- Added generation of the pkg-config file for librxdock · 893dbfc4
  Vedran Miletić authored Aug 06, 2020
  
  893dbfc4
- Enabled header installation · 80358986
  Vedran Miletić authored Aug 06, 2020
  
  80358986
- Updated include directives to use full header path · d529ef7f
  Vedran Miletić authored Aug 06, 2020
  
  d529ef7f
- Removed obsolete build and documentation files · 56b06f4a
  Vedran Miletić authored Aug 06, 2020
  
  56b06f4a
- Moved files around · cc935859
  Vedran Miletić authored Aug 06, 2020
  cc935859
Aug 03, 2020
- Replaced logging cout statements with Loguru macros · 41583238
  Vedran Miletić authored Aug 03, 2020
  41583238
Jul 30, 2020
- Added building and installation instructions · 13e5172e
  Vedran Miletić authored Jul 30, 2020
  13e5172e
Jul 28, 2020
- Replaced custom binary (de)serialization with JSON · 62b5186b
  Vedran Miletić authored Jul 28, 2020
  
  62b5186b
Jul 26, 2020
- Introduced rxdock prefix for some Model data values · 56161903
  Vedran Miletić authored Jul 26, 2020
  56161903
Jul 25, 2020
- Changed rxdock::Error to inherit from std::exception · eb82fea2
  Vedran Miletić authored Jul 25, 2020
  
  eb82fea2
Jul 24, 2020
- Removed Rbt prefix from class, function and type names · a497cb1c
  Vedran Miletić authored Jul 24, 2020
  a497cb1c
Jul 23, 2020
- Renamed namespace Rbt to rxdock and moved everything under it · 881dde79
  Vedran Miletić authored Jul 23, 2020
  881dde79
Jul 14, 2020
- Fixed MSVC error C3016 · 99d27799
  Vedran Miletić authored Jul 14, 2020
  99d27799
Jul 13, 2020
- Replaced the old binders and adaptors deprecated in C++11 · 8cfc39fe
  Vedran Miletić authored Jul 14, 2020
  8cfc39fe
Jun 02, 2020
- Specified that rDock was developed at RiboTargets · 038d7310
  Vedran Miletić authored Jun 02, 2020
  038d7310
Jun 01, 2020
- Enabled building of code documentation using Doxygen · 596663f5
  Vedran Miletić authored Jun 01, 2020
  
  596663f5
May 24, 2020
- Changed RemoveAtom to search by pointer · 77bf0339
  Sebastian Jennen authored May 24, 2020
  77bf0339
- Used Eigen::SelfAdjointEigenSolver where applicable · 147dc98e
  Sebastian Jennen authored May 24, 2020
  147dc98e
- Used more C++11 to simplify the code · ac4be51f
  Sebastian Jennen authored May 24, 2020
  ac4be51f
- Parallelized grid creation in RbtDockingSite using OpenMP · 1dd0412e
  Sebastian Jennen authored May 24, 2020
  1dd0412e
May 03, 2020
- Created figures for cavity mapping methods section · 43fc74fd
  Vedran Miletić authored May 03, 2020
  43fc74fd
Mar 29, 2020
- Made rblist use MDL title in output if available · 5a529bd2
  Vedran Miletić authored Mar 30, 2020
  
  5a529bd2
Mar 24, 2020
- Added comma-separated values (CSV) file sink · 69ca74b1
  Vedran Miletić authored Mar 24, 2020
  
  69ca74b1
Mar 20, 2020
- Used Eigen::Vector3d for RbtCoord · 42ccb416
  MrDuck128 authored Mar 20, 2020
  
  42ccb416
Feb 18, 2020
- Fixed compiler warnings reported with -Wextra · 20364fb7
  Vedran Miletić authored Feb 18, 2020
  20364fb7
Feb 15, 2020
- Added a warning in rbdock if there are unnamed ligands · f5191ce7
  Vedran Miletić authored Feb 15, 2020
  
  f5191ce7
Jan 30, 2020
- Rebranded from rDock to RxDock · 5e234dbb
  Vedran Miletić authored Jan 30, 2020
  5e234dbb
Jan 29, 2020
- Uniformized program name in MDL title, added timestamp · 069f67be
  Vedran Miletić authored Jan 29, 2020
  
  069f67be
Jan 25, 2020
- Made rbdock skip ligand after more than 10 errors · 3bfda096
  Vedran Miletić authored Jan 25, 2020
  
  3bfda096