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rxn4chemistry / rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
https://rxn4chemistry.github.io/rxnfp/
MIT License
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Update #12

Closed pschwllr closed 3 years ago

pschwllr commented 3 years ago

Updated rxnfp to make it compatible with more recent transformers and simpletransformers versions.