rxn4chemistry

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (ht...

rxn4chemistry

RXN for biochemical reactions

rxn4chemistry

RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch

rxn4chemistry

Extraction of action sequences from experimental procedures

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API

rxn4chemistry

Reaction SMILES-AA mapping via language modelling

rxn4chemistry

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions"...

rxn4chemistry

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434...

rxn4chemistry

Chemistry-related Python utilities used in the RXN universe

rxn4chemistry