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Pinned

  1. neo-chem-synth-wave/crc-atom-to-atom-mapping neo-chem-synth-wave/crc-atom-to-atom-mapping Public

    The chemical reaction compound atom-to-atom mapping repository.

    Python 3

  2. chemical-reaction-data chemical-reaction-data Public

    This project introduces a comprehensive yet lightweight package to facilitate the downloading, extraction and preparation of open-source chemical reaction data.

    Python 2 1

  3. chemical-reaction-atom-mapping chemical-reaction-atom-mapping Public

    This project introduces a lightweight package to facilitate the atom mapping of chemical reaction data using open-source libraries.

    Python 4

  4. one_step_retrosynth_ai one_step_retrosynth_ai Public

    This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.

    Python 19 4