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  1. autodE autodE Public

    automated reaction profile generation

    Python 175 54

  2. molfunc molfunc Public

    fast functionalisation of molecules

    C++ 36 8

  3. cgbind cgbind Public

    metallocage construction and binding affinity calculations

    Python 13 3

  4. resources resources Public

    References, presentations and other resources

    Python 15 13

  5. mlp-train mlp-train Public

    MLP training for molecular systems

    Python 40 10

Repositories

Showing 10 of 16 repositories
  • mlp-train Public

    MLP training for molecular systems

    duartegroup/mlp-train’s past year of commit activity
    Python 40 MIT 10 10 1 Updated Dec 6, 2024
  • autodE Public

    automated reaction profile generation

    duartegroup/autodE’s past year of commit activity
    Python 175 MIT 54 23 (1 issue needs help) 1 Updated Nov 7, 2024
  • metallicious Public
    duartegroup/metallicious’s past year of commit activity
    Python 16 MIT 0 0 0 Updated Oct 21, 2024
  • PythiaChem Public

    simple ML tool

    duartegroup/PythiaChem’s past year of commit activity
    Jupyter Notebook 10 MIT 2 0 0 Updated Jul 9, 2024
  • strain-delocalisation Public Forked from asterlingchem/strain-delocalisation

    Raw data and scripts for "Beyond strain release: Delocalization-enabled organic reactivity"

    duartegroup/strain-delocalisation’s past year of commit activity
    Python 3 1 0 0 Updated Jun 5, 2024
  • Het-retro Public

    Single-step heterocycle retrosynthesis prediction

    duartegroup/Het-retro’s past year of commit activity
    Python 5 MIT 0 0 0 Updated May 9, 2024
  • sbm-compchem-module Public
    duartegroup/sbm-compchem-module’s past year of commit activity
    TeX 3 4 0 0 Updated May 1, 2024
  • PLpro_MD Public
    duartegroup/PLpro_MD’s past year of commit activity
    0 MIT 0 0 0 Updated Jan 8, 2024
  • resources Public

    References, presentations and other resources

    duartegroup/resources’s past year of commit activity
    Python 15 13 0 0 Updated Oct 31, 2023
  • cgbind Public

    metallocage construction and binding affinity calculations

    duartegroup/cgbind’s past year of commit activity
    Python 13 MIT 3 1 1 Updated May 30, 2023
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