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@HongjianLi HongjianLi released this Apr 30, 2019 · 3 commits to v2.x since this release

2.2.3 (2019-04-30)

  • Rewrote in C++17. Thanks to @stcmz.
  • Upgraded boost from 1.64.0 to 1.70.0.
  • Upgraded RF-Score trained on PDBbind v2018 refined set.
Assets 2

@HongjianLi HongjianLi released this Apr 20, 2017 · 37 commits to v2.x since this release

2.2.2 (2017-04-20)

  • Fixed a bug of hydrogen recognition in writing pdbqt output.
  • Upgraded boost from 1.60.0 to 1.64.0.
  • Upgraded RF-Score trained on PDBbind v2016 refined set.
Assets 2

@HongjianLi HongjianLi released this Jan 7, 2016 · 44 commits to v2.x since this release

2.2.1 (2016-01-07)

  • Used the working directory as the default output directory.
  • Forced docking if the two program options ligand and out are equivalent.
  • Upgraded boost from 1.59.0 to 1.60.0.
  • Upgraded RF-Score-v3 trained on PDBbind v2015 refined set.
Assets 2

@HongjianLi HongjianLi released this Dec 5, 2015 · 56 commits to v2.x since this release

idock

idock is a standalone tool for structure-based virtual screening powered by fast and flexible ligand docking. It is inspired by AutoDock Vina, and is hosted on GitHub at https://GitHub.com/HongjianLi/idock under Apache License 2.0. idock is also available as a web server at istar.

Supported operating systems and compilers

  • Arch Linux x86_64 and clang 3.7.0
  • Mac OS X x86_64 and clang 3.7.0
  • Windows 8.1 x64 and Visual Studio 2015 Update 1

Change Log

2.2.0 (2015-12-05)

  • Used program options ligand and out to specify input ligand(s) and output folder.
  • Added the score_only option to allow scoring without docking.
  • Filtered input ligand filenames with either .pdbqt or .PDBQT extension.
  • Sorted input ligands alphabetically by their filename before docking.
  • Added support for two new atom types Mo and Si.
  • Ignored empty branches silently instead of throwing an exception.
Assets 2
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