yippp / ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout

ChemTS

A version edited from https://github.com/tsudalab/ChemTS

Requirements

1. Python>=2.7
2. Keras (version 2.0.5) If you installed the newest version of keras, some errors will show up. Please change it back to keras 2.0.5 by pip install keras==2.0.5.
3. rdkit

Train a RNN model for molecule generation

1. cd train_RNN
2. Run python train_RNN.py to train the RNN model. GPU is highly recommended for reducing the training time.

MCTS for logP optimization

1. cd mcts_logp_improved_version
2. Run python mcts_logp.py