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- 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.
- 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.
- Used the working directory as the default output directory.
- Forced docking if the two program options
- Upgraded boost from 1.59.0 to 1.60.0.
- Upgraded RF-Score-v3 trained on PDBbind v2015 refined set.
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
- Used program options
outto specify input ligand(s) and output folder.
- Added the
score_onlyoption 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.