Metadata-Version: 2.1
Name: mgktools
Version: 0.0.2
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
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
License-File: LICENSE
Requires-Dist: scikit-learn (>=0.24.1)
Requires-Dist: tqdm (>=4.62.0)
Requires-Dist: hyperopt (>=0.2.5)
Requires-Dist: scipy (>=1.6.2)
Requires-Dist: mendeleev (>=0.7)
Requires-Dist: rxntools (>=0.0.2)
Requires-Dist: pycuda (>=2022.1)

# 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
```

## 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.

