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1. rxn4chemistry rxn4chemistry Public

   Python wrapper for the IBM RXN for Chemistry API

   Python 188 32

2. rxnmapper rxnmapper Public

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

   Python 302 72

3. rxnfp rxnfp Public

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

   HTML 173 42

4. rxn-utilities rxn-utilities Public

   General Python utilities commonly used in the RXN universe

   Python 7

5. rxn-chemutils rxn-chemutils Public

   Chemistry-related Python utilities used in the RXN universe

   Python 24 2

6. rxn-reaction-preprocessing rxn-reaction-preprocessing Public

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

   Python 10