Installation

Installation#

Requirements#

HBAT requires:

  • Python: 3.9 or higher

  • tkinter: Included with Python standard library on most systems. On macOS, install Python and tkinter using Homebrew:

brew install python python3-tk

Installation Methods#

From PyPI#

pip install hbat

From Github#

Recommended for fixing missing Hydrogen Atoms using PDBFixer (preferred over OpenBabel). See PDB Structure Fixing for details.

pip install git+https://github.com/abhishektiwari/hbat.git

If you installed HBAT from PyPI, you can also install PDBFixer using,

pip install git+https://github.com/openmm/pdbfixer.git

From Source#

git clone https://github.com/abhishektiwari/hbat.git
cd hbat
pip install -e .

From Conda#

conda install -c hbat hbat

Verification#

To verify the installation:

hbat --version

Or test the command line interface:

hbat --help
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