Metadata-Version: 2.1
Name: mgktools
Version: 0.0.0
Summary: Marginalized graph kernel library for molecular property prediction
Home-page: https://github.com/xiangyan93/mgktools
Author: Yan Xiang
Author-email: 1993.xiangyan@gmail.com
Classifier: Programming Language :: Python
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
License-File: LICENSE

# 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.
