mgktools 0.0.1

Marginalized graph kernel library for molecular property prediction

# 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/Xiangyan93/graphdot.git@feature/xy pip install mgktools==0.0.1 `

## Usage See [notebooks](https://github.com/Xiangyan93/mgktools/tree/main/notebooks)

## Hyperparameters [hyperparameters](https://github.com/Xiangyan93/mgktools/tree/main/mgktools/hyperparameters) contains the JSON files that define the hyperparameters for MGK.