# NeuralTPL

Implementation of NeuralTPL: a deep learning approach for reconstructingthe chemical reaction space

## Dependency

This project is implemented with **python3.8**, **pytorch==1.7.1** and **rdkit==2021.03.4** package. 
#### Other package requirements:
- `onmt` contains deep learning modules taken from [OpenNMT](https://github.com/OpenNMT/OpenNMT-py)
- `rdchical` is adapted from [RDChiral](https://github.com/connorcoley/rdchiral.git)
- `tpl_rxnmapper` is adapted from [RXNMapper](https://github.com/rxn4chemistry/rxnmapper.git)

