Commits · master · Mark Williamson / RxDock · GitLab

Nov 15, 2021
- Initial attempt at GitLab CI · 40d8f3a6
  Mark Williamson authored Nov 15, 2021
  
  40d8f3a6
Jun 09, 2021
- Replaced custom configuration format with JSON-based · 307d7d54
  Vedran Miletić authored Jun 09, 2021
  
  307d7d54
- Added a wide version of the logo · d51f71c3
  Vedran Miletić authored Jun 09, 2021
  
  d51f71c3
Jun 08, 2021
- Added an assert to avoid null pointer dereference in Restart test · a9ddd20a
  Vedran Miletić authored Jun 08, 2021
  
  a9ddd20a
Jun 04, 2021
- Replaced boolean asserts in tests with more informative ones · 9cd7bfe8
  Vedran Miletić authored Jun 04, 2021
  
  9cd7bfe8
Mar 31, 2021
- Const'd all static std::strings · bda888cb
  Vedran Miletić authored Apr 01, 2021
  
  bda888cb
Dec 09, 2020
- Converted data/Elements.dat to a JSON-formatted file · 5a31ca14
  Vedran Miletić authored Dec 09, 2020
  
  5a31ca14
Oct 26, 2020
- Added compatibility with old style Rbt* SF and SiteMapper classes · 0d0a7393
  Sebastian Jennen authored Oct 26, 2020
  
  0d0a7393
- Fixed missing "what" message for derived Error classes · c4409b3b
  Sebastian Jennen authored Oct 26, 2020
  
  c4409b3b
Oct 24, 2020
- Handled error exit from rxcmd subcommands dock and cavity-search · c2ef6ce5
  Sebastian Jennen authored Oct 24, 2020
  
  c2ef6ce5
Oct 18, 2020
- Updated dependencies (subproject WrapDB files) · 43c6d5eb
  Sebastian Jennen authored Oct 18, 2020
  
  43c6d5eb
Sep 15, 2020
- Bumped Eigen wrap to 3.3.7-3 · 5cdb1979
  Jon Turney authored Sep 15, 2020
  5cdb1979
Aug 19, 2020
- Prefixed with rxdock. and lowercased scoring function names · 69f4c74a
  Vedran Miletić authored Aug 20, 2020
  
  69f4c74a
Aug 15, 2020
- Replaced rbcavity and rbdock with equivalent rxcmd commands · 16ba1c85
  Vedran Miletić authored Aug 15, 2020
  
  16ba1c85
Aug 14, 2020
- Introduced public API and started developing CLI using it · 17a2a905
  Vedran Miletić authored Aug 14, 2020
  17a2a905
Aug 12, 2020
- Added quote printing function, will be used by future CLI · 15b7f584
  Vedran Miletić authored Aug 12, 2020
  
  15b7f584
- Moved symbol export macros from Rbt.h into a separate header · 9b74cdae
  Vedran Miletić authored Aug 12, 2020
  9b74cdae
Aug 06, 2020
- Added generation of the pkg-config file for librxdock · 73dd2cde
  Vedran Miletić authored Aug 06, 2020
  
  73dd2cde
- Enabled header installation · 8ed0f00d
  Vedran Miletić authored Aug 06, 2020
  
  8ed0f00d
- Updated include directives to use full header path · 8a637b96
  Vedran Miletić authored Aug 06, 2020
  
  8a637b96
- Removed obsolete build and documentation files · 64796a7e
  Vedran Miletić authored Aug 06, 2020
  
  64796a7e
- Moved files around · 371f9c79
  Vedran Miletić authored Aug 06, 2020
  371f9c79
Aug 03, 2020
- Replaced logging cout statements with Loguru macros · a63c9ab6
  Vedran Miletić authored Aug 03, 2020
  a63c9ab6
Jul 30, 2020
- Added building and installation instructions · e5c48412
  Vedran Miletić authored Jul 30, 2020
  e5c48412
Jul 28, 2020
- Replaced custom binary (de)serialization with JSON-based · b87e82de
  Vedran Miletić authored Jul 28, 2020
  b87e82de
Jul 26, 2020
- Introduced rxdock prefix for some Model data values · 3f48f395
  Vedran Miletić authored Jul 26, 2020
  3f48f395
Jul 25, 2020
- Changed rxdock::Error to inherit from std::exception · 61d33ab1
  Vedran Miletić authored Jul 25, 2020
  
  61d33ab1
Jul 24, 2020
- Removed Rbt prefix from class, function and type names · cafe20eb
  Vedran Miletić authored Jul 24, 2020
  cafe20eb
Jul 23, 2020
- Renamed namespace Rbt to rxdock and moved everything under it · 37ceea59
  Vedran Miletić authored Jul 23, 2020
  37ceea59
Jul 14, 2020
- Fixed MSVC error C3016 · c0c3a3a0
  Vedran Miletić authored Jul 14, 2020
  c0c3a3a0
Jul 13, 2020
- Replaced the old binders and adaptors deprecated in C++11 · f1ea257c
  Vedran Miletić authored Jul 14, 2020
  f1ea257c
Jun 02, 2020
- Specified that rDock was developed at RiboTargets · 6bea1fa8
  Vedran Miletić authored Jun 02, 2020
  6bea1fa8
Jun 01, 2020
- Enabled building of code documentation using Doxygen · 8e230b0f
  Vedran Miletić authored Jun 01, 2020
  
  8e230b0f
May 24, 2020
- Changed RemoveAtom to search by pointer · 0df6c3b8
  Sebastian Jennen authored May 24, 2020
  0df6c3b8
- Used Eigen::SelfAdjointEigenSolver where applicable · c486417b
  Sebastian Jennen authored May 24, 2020
  c486417b
- Used more C++11 to simplify the code · e9c1e3ce
  Sebastian Jennen authored May 24, 2020
  e9c1e3ce
- Parallelized grid creation in RbtDockingSite using OpenMP · aaa9b087
  Sebastian Jennen authored May 24, 2020
  aaa9b087
May 03, 2020
- Created figures for cavity mapping methods section · d23b667c
  Vedran Miletić authored May 03, 2020
  d23b667c
Mar 29, 2020
- Made rblist use MDL title in output if available · a64eb9af
  Vedran Miletić authored Mar 30, 2020
  
  a64eb9af
Mar 24, 2020
- Added comma-separated values (CSV) file sink · 036b9571
  Vedran Miletić authored Mar 24, 2020
  
  036b9571