Python Package using marginalized graph kernel (MGK) to predict molecular properties.
Suggested Package Versions: Python==3.10, GCC==11.2, CUDA==11.7.
pip install numpy==1.22.3 git+https://gitlab.com/Xiangyan93/graphdot.git@feature/xy git+https://github.com/bp-kelley/descriptastorus
pip install mgktools
See notebooks
hyperparameters contains the JSON files that define the hyperparameters for MGK.