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@rxn4chemistry

rxn4chemistry

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  1. rxn4chemistry rxn4chemistry Public

    Python wrapper for the IBM RXN for Chemistry API

    Python 183 31

  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 297 71

  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 171 42

  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 24 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 30 repositories
  • AI4Aggregation Public

    Code accompanying the paper: Amino Acid Composition drives Peptide Aggregation: Predicting Aggregation for Improved Synthesis

    rxn4chemistry/AI4Aggregation’s past year of commit activity
    Python 0 0 0 0 Updated Feb 10, 2025
  • clabot-config Public

    Config of cla-bot for the rxn4chemistry organization

    rxn4chemistry/clabot-config’s past year of commit activity
    0 0 0 0 Updated Feb 6, 2025
  • 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 30 5 1 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 297 MIT 71 3 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 24 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 3 0 1 Updated Jul 16, 2024
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