ChemistryAtlas Code

rxn4chemistry/rxnmapper

Reaction informatics and synthesisGitHubsource codeatom-mappingchemistryreactionsrxnsmilestransformer

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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).

Why it is useful: Reaction informatics and synthesis repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.

GitHub signals: 376 stars, 73 forks, primary language: Python.
Homepage: http://rxnmapper.ai

Citation: GitHub repository: rxn4chemistry/rxnmapper

TypeCode

DomainReaction informatics and synthesis

LicenseMIT

Contributorsrxn4chemistry