/graph_grammar

Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"

Primary LanguagePythonOtherNOASSERTION

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