Rxn Python Packages

rxn-utils

General Python utilities commonly used in the RXN universe

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

rxn-onmt-models

Training of OpenNMT-based RXN models

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

rxn-onmt-utils

OpenNMT-related utilities

rxn-metrics

Metrics for RXN models