reaction-fingerprints

There are 3 repositories under reaction-fingerprints topic.

  • 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).

    Language:HTML16591641

  • mjwen/bondnet

    A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

    Language:Python555213

  • mjwen/rxnrep

    Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

    Language:Python32116