rxn4chemistry / 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).
http://rxnmapper.ai
MIT License
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Install rdkit via pip's extras_require #30

Closed avaucher closed 2 years ago