Molecular Library Toolbox

template for pure Python libraries. As simple as possible. No magic.

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

Synthesis generative model

Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics

RXNMapper: Unsupervised attention-guided atom-mapping

Code complementing our manuscript on the prediction of chemical reaction yields (http://dx.doi.org/10.26434/chemrxiv.12758474)

Reaction fingerprints, maps and classification

Open Source Neural Machine Translation in PyTorch

Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)

Reinforcement Learning for Neural Machine Translation

Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.

generative adversarial nets for neural machine translation