Marginalized graph kernel library for molecular property prediction
Project description
# mgktools Python Package using marginalized graph kernel (MGK) to predict molecular properties.
## Installation 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/XiangyanSJTU/graphdot.git@feature/start_probability pip install mgktools==0.0.0 `
## Usage See [notebooks](https://github.com/Xiangyan93/mgktools/tree/main/notebooks)
## Hyperparameters [hyperparameters](https://github.com/Xiangyan93/mgktools/tree/main/hyperparameters) contains the JSON files that define the hyperparameters for MGK.
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