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task-retrosynthesis

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Scindices / rxn4chemistry--rxnfp

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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).

entity-graph role-library lang-python status-archived method-deep-learning domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused task-featurization task-retrosynthesis
  • Updated Aug 12, 2021
  • HTML

Scindices / rxn4chemistry--rxnmapper

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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).

entity-graph status-active role-library lang-python interface-cli method-deep-learning domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused task-retrosynthesis
  • Updated Feb 13, 2026
  • Python

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