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://un5u6jh4caqx6qn2xb6n3t9h1eja2.julianrbryant.com/content/7/15/eabe4166).
This package contains tools for setting up hybrid-topology FE calculations
evaluate chemical equivalence of atom-mapped reactions against ground truth.
The chemical reaction compound atom-to-atom mapping research project.
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