pyfoldx: Python Bindings for FoldX

Official bindings of FoldX for Python programming language.

Dependencies

• Python >= 3.8
• Linux or MacOS

Installing

1. Before start, a FoldX executable is needed by pyFoldX to function. You can obtain it for free upon registration here. Once you have the executable in your filesystem, add the following line to your .bashrc:

   export FOLDX_BINARY=/your/path/to/foldx
   

2. (optional) Create a virtual environment to install the tool:

   virtualenv pyfoldx-env
   . pyfoldx-env/bin/activate
   

3. Install pyFoldx and its requirements:

   pip install pyfoldx
   

Note: if you have several python versions within your system or environment, you should run the proper pip (i.e. pip3.8).

Tutorials

• Working with PDB Structures
• Working with Ensembles of structures
• (temporarily down) Working with FoldX repaired structures.
• Mapping mutations along Ensembles
• Parameterizing a molecule on the fly

Datasets & Resources

• Energetic and structural features computed on Missense3D-DB proposed best structure.
• Energetic and structural features computed on Missense3D-DB along protein ensembles.
• New parameterized molecules.