GGL-Mutation

This code compute the mutant structure and geometric graph learning (GGL) features for a protein-protein complex.

Required software to generate mutant 3D structures

• JACKAL
• Profix
• Scap
• VMD

Package Requirement

• NumPy
• SciPy
• Pandas
• BioPandas
• RDKit

The following command can be used to install the necessary packages and create a conda environmet from the provided ggl-mutation-env.yml file.

conda env create -f ggl-mutation-env.yml