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@rxn4chemistry

rxn4chemistry

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  1. rxn4chemistry rxn4chemistry Public

    Python wrapper for the IBM RXN for Chemistry API

    Python 175 30

  2. rxnmapper rxnmapper Public

    RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…

    Python 289 68

  3. rxnfp rxnfp Public

    Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …

    HTML 157 40

  4. rxn-utilities rxn-utilities Public

    General Python utilities commonly used in the RXN universe

    Python 7

  5. rxn-chemutils rxn-chemutils Public

    Chemistry-related Python utilities used in the RXN universe

    Python 21 2

  6. rxn-reaction-preprocessing rxn-reaction-preprocessing Public

    Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

    Python 9

Repositories

Showing 10 of 29 repositories
  • rxn-onmt-models Public

    Training of OpenNMT-based RXN models

    rxn4chemistry/rxn-onmt-models’s past year of commit activity
    Python 2 MIT 3 2 1 Updated Oct 30, 2024
  • rxn-onmt-utils Public

    OpenNMT-related utilities

    rxn4chemistry/rxn-onmt-utils’s past year of commit activity
    Python 0 MIT 1 0 1 Updated Oct 30, 2024
  • multimodal-spectroscopic-dataset Public

    Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

    rxn4chemistry/multimodal-spectroscopic-dataset’s past year of commit activity
    Jupyter Notebook 23 1 0 0 Updated Oct 23, 2024
  • rxnmapper Public

    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).

    rxn4chemistry/rxnmapper’s past year of commit activity
    Python 289 MIT 68 2 1 Updated Sep 19, 2024
  • rxnaamapper Public

    Reaction SMILES-AA mapping via language modelling

    rxn4chemistry/rxnaamapper’s past year of commit activity
    Python 29 MIT 3 0 0 Updated Sep 11, 2024
  • negative_learning Public

    Code for learning chemical reactions from negative chemical data with language models and reinforcement learning

    rxn4chemistry/negative_learning’s past year of commit activity
    0 MIT 0 0 0 Updated Sep 4, 2024
  • rxn-chemutils Public

    Chemistry-related Python utilities used in the RXN universe

    rxn4chemistry/rxn-chemutils’s past year of commit activity
    Python 21 MIT 2 3 0 Updated Jul 18, 2024
  • sac-action-extraction Public

    Extraction of single-atom catalyst synthesis actions with transformers.

    rxn4chemistry/sac-action-extraction’s past year of commit activity
    Python 3 MIT 2 0 1 Updated Jul 16, 2024
  • rxn-ir-to-structure Public

    Predicting molecular structure from Infrared (IR) Spectra

    rxn4chemistry/rxn-ir-to-structure’s past year of commit activity
    Python 13 MIT 3 1 0 Updated Jun 6, 2024
  • rxn-metrics Public

    Metrics for RXN models

    rxn4chemistry/rxn-metrics’s past year of commit activity
    Python 1 MIT 0 2 0 Updated May 27, 2024
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