/tools/rxnmapper
rxnmapper
rxn4chemistry/rxnmapper
summary
RXNMapper is a tool that enables robust atom mapping on valid reaction SMILES using an unsupervised attention-guided approach. It utilizes a trained ALBERT model to extract atom mapping information from a large dataset of chemical reactions, facilitating the analysis and understanding of organic chemistry grammar.
description
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).
topics
chemistryreactionsrxnatom-mappingsmilestransformer
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