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Python Package#

If you prefer using DockSuiteX as a Python library in your scripts/notebooks, follow these instructions.

Requirements#

  • Python: 3.9 or higher
  • Operating System: Windows (currently Windows-only)
  • Dependencies: Automatically installed via pip

Installation#

Install from PyPI#

pip install docksuitex

Install from Source#

git clone https://github.com/MangalamGSinha/DockSuiteX.git
cd DockSuiteX
pip install .

Uninstallation#

To completely uninstall DockSuiteX, you should first remove the downloaded binary executables and then uninstall the Python package.

  1. Remove Binaries: 
    docksuitex --clean
    If the command is not recognized, try: 
    python -m docksuitex --clean
  2. Uninstall Package: 
    pip uninstall docksuitex

Binary Dependencies#

DockSuiteX automatically downloads required binary executables on first import:

  • MGLTools (AutoDockTools)
  • AutoDock Vina
  • AutoDock4 & AutoGrid
  • P2Rank
  • Open Babel

The binaries are downloaded from the GitHub repository and extracted to the package's bin/ directory.

If binary download fails, you can manually download from: 

https://github.com/MangalamGSinha/DockSuiteX_Binaries

Extract to: <package_location>/docksuitex/bin/