Commits · master · Berenger Francois / RxDock · GitLab

Jul 14, 2020
- Fixed MSVC error C3016 · cccca11a
  Vedran Miletić authored Jul 14, 2020
  cccca11a
Jul 13, 2020
- Replaced the old binders and adaptors deprecated in C++11 · c8366030
  Vedran Miletić authored Jul 14, 2020
  c8366030
Jun 02, 2020
- Specified that rDock was developed at RiboTargets · 037f48f5
  Vedran Miletić authored Jun 02, 2020
  037f48f5
Jun 01, 2020
- Enabled building of code documentation using Doxygen · 148c5bd1
  Vedran Miletić authored Jun 01, 2020
  
  148c5bd1
May 24, 2020
- Changed RemoveAtom to search by pointer · b74d2b7b
  Sebastian Jennen authored May 24, 2020
  b74d2b7b
- Used Eigen::SelfAdjointEigenSolver where applicable · 0990ed01
  Sebastian Jennen authored May 24, 2020
  0990ed01
- Used more C++11 to simplify the code · 2ea72a0e
  Sebastian Jennen authored May 24, 2020
  2ea72a0e
- Parallelized grid creation in RbtDockingSite using OpenMP · d3bd5130
  Sebastian Jennen authored May 24, 2020
  d3bd5130
May 03, 2020
- Created figures for cavity mapping methods section · 44a016a7
  Vedran Miletić authored May 03, 2020
  44a016a7
Mar 29, 2020
- Made rblist use MDL title in output if available · f7604cde
  Vedran Miletić authored Mar 30, 2020
  
  f7604cde
Mar 24, 2020
- Added CSV file sink · ff25c302
  Vedran Miletić authored Mar 24, 2020
  
  ff25c302
Mar 20, 2020
- Used Eigen::Vector3d for RbtCoord · 6f8cb8b9
  MrDuck128 authored Mar 20, 2020
  
  6f8cb8b9
Feb 18, 2020
- Fixed compiler warnings reported with -Wextra · 89b16f17
  Vedran Miletić authored Feb 18, 2020
  89b16f17
Feb 15, 2020
- Added a warning in rbdock if there are unnamed ligands · 109f2877
  Vedran Miletić authored Feb 15, 2020
  
  109f2877
Jan 30, 2020
- Rebranded from rDock to RxDock · ec263cd9
  Vedran Miletić authored Jan 30, 2020
  ec263cd9
Jan 29, 2020
- Uniformized program name in MDL title, added timestamp · 379d0795
  Vedran Miletić authored Jan 29, 2020
  
  379d0795
Jan 25, 2020
- Made rbdock skip ligand after more than 10 errors · daa77505
  Vedran Miletić authored Jan 25, 2020
  
  daa77505
Jan 16, 2020
- Ported sdrmsd and sdtether to Python 3 and Open Babel 3 · 4d2dc33f
  Vedran Miletić authored Jan 16, 2020
  4d2dc33f
Jan 14, 2020
- Changed Perl script header to make them portable · 1faa0c6d
  Vedran Miletić authored Jan 14, 2020
  1faa0c6d
Jan 12, 2020
- Added estimation of remaining number of ligands and time · ea5870f3
  Vedran Miletić authored Jan 12, 2020
  
  ea5870f3
Jan 11, 2020
- Added measuring and printing of docking time per ligand · 8b69efc0
  Vedran Miletić authored Jan 12, 2020
  
  8b69efc0
Dec 31, 2019
- Implemented the real grid using Eigen Tensor · e315610d
  Vedran Miletić authored Dec 31, 2019
  e315610d
Dec 26, 2019
- Replaced Nelder-Mead implemenation · d9cfe299
  Vedran Miletić authored Dec 26, 2019
  d9cfe299
Dec 24, 2019
- Check for CRLF line endings in RbtMdlFileSource · e2b565ea
  Vedran Miletić authored Dec 24, 2019
  
  e2b565ea
Dec 17, 2019
- Made HTML documentation responsive on smaller screens · 9f6bc8c1
  Vedran Miletić authored Dec 17, 2019
  9f6bc8c1
Dec 05, 2019
- Fix some alerts reported by LGTM · 505084a7
  Vedran Miletić authored Dec 05, 2019
  505084a7
Dec 02, 2019
- Enabled installation of binaries, library, and data · 714afd8f
  Vedran Miletić authored Dec 02, 2019
  714afd8f
- Used cxxopts instead of getopt for CLI · 3a308a78
  Vedran Miletić authored Dec 02, 2019
  3a308a78
- Replaced TNT with Eigen · 52624e7c
  Vedran Miletić authored Dec 02, 2019
  52624e7c
- Added tronkko-dirent as fallback on Windows · acb31323
  Vedran Miletić authored Dec 02, 2019
  acb31323
Nov 24, 2019
- Added printing of a list of references at the end of run · e31fd4a2
  Vedran Miletić authored Nov 24, 2019
  
  e31fd4a2
- Used standard C++11 RNG on Solaris and Windows/MSVC · 4c22acbc
  Vedran Miletić authored Nov 24, 2019
  4c22acbc
- Replaced custom Bjarne-inspired RNG with PCG · 98af7476
  Vedran Miletić authored Nov 24, 2019
  98af7476
Nov 23, 2019
- Fixed memory leaks in OccupancyTest · b43c7718
  Vedran Miletić authored Nov 24, 2019
  
  b43c7718
- Fixed memory leak in RbtRealGrid · 1a1abe2e
  Vedran Miletić authored Nov 23, 2019
  
  1a1abe2e
- Used standard C++ containers instead of Rbt typedefs and removed RbtContainers.h · 895ee513
  Vedran Miletić authored Nov 23, 2019
  
  895ee513
Nov 15, 2019
- Uniformized the help text of all rb* commands · 6dce497d
  Vedran Miletić authored Nov 15, 2019
  
  6dce497d
- Fixed linking of rb* commands with MSVC · be64f934
  Vedran Miletić authored Nov 15, 2019
  
  be64f934
Nov 14, 2019
- Increased the fine threshold so MSVC passes the tests · ffc2ff74
  Vedran Miletić authored Nov 14, 2019
  ffc2ff74
- Fixed numerical type conversion warnings reported by MSVC · 5fae6d03
  Vedran Miletić authored Nov 14, 2019
  
  5fae6d03