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rxn4chemistry/rxnfp

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).

Owner
rxn4chemistry (organization)
Stars
Stars: 215
Forks
Forks: 54
Language
HTML
License
MIT
Created
2020
Topics
reaction-atlasreaction-fingerprintschemical-reactions
Tier
Prototype (100 to 249 ★) What this tier means
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