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