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Molecular Optimization Using Molecular Hypergraph Grammar

This repository contains an implementation of "Molecular Hypergraph Grammar with Its Application to Molecular Optimization", which was presented in ICML-19.

Requirements

• numpy
• scipy
• scikit-learn
• pandas
• pytorch
• RDKit
• networkx
• luigi
• graphviz
• guacamol
• luigine
• GPy
• GPyOpt
• paramz

Install

conda install scipy==1.2.1 pandas==0.23.4 numpy==1.16.2 scikit-learn
conda install pytorch==1.1.0
conda install -c rdkit rdkit==2018.03.4.0
python setup.py install

Unit tests

python setup.py test

Examples

See tasks directory.

References

Hiroshi Kajino: "Molecular Hypergraph Grammar with Its Application to Molecular Optimization", ICML-19, Long Beach, CA, 2019.

Notes

This repository is licensed under Creative Commons BY-NC-SA 4.0. This repository contains a data set, which was acquired from ZINC database under its terms and conditions (http://wiki.bkslab.org/index.php/Terms_And_Conditions).

(c) Copyright IBM Corp. 2019