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@duartegroup

duartegroup

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  1. autodE Public

    automated reaction profile generation

    Python 176 57

  2. molfunc Public

    fast functionalisation of molecules

    C++ 36 8

  3. cgbind Public

    metallocage construction and binding affinity calculations

    Python 14 3

  4. resources Public

    References, presentations and other resources

    Python 15 14

  5. mlp-train Public

    MLP training for molecular systems

    Python 46 12

Repositories

Showing 10 of 17 repositories
  • mlp-train Public

    MLP training for molecular systems

    Python 46 MIT 12 12 3 Updated Mar 19, 2025
  • asap-polaris-challenge Public

    Code for our submission to the ASAP Discovery x OpenADMET Antiviral Challenge.

    Jupyter Notebook 0 0 0 0 Updated Mar 12, 2025
  • autodE Public

    automated reaction profile generation

    Python 176 MIT 57 24 (1 issue needs help) 1 Updated Feb 17, 2025
  • metallicious Public
    Python 16 MIT 1 3 0 Updated Oct 21, 2024
  • PythiaChem Public

    simple ML tool

    Jupyter Notebook 10 MIT 3 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"

    Python 3 1 0 0 Updated Jun 5, 2024
  • Het-retro Public

    Single-step heterocycle retrosynthesis prediction

    Python 5 MIT 0 0 0 Updated May 9, 2024
  • sbm-compchem-module Public
    TeX 3 4 0 0 Updated May 1, 2024
  • PLpro_MD Public
    0 MIT 0 0 0 Updated Jan 8, 2024
  • resources Public

    References, presentations and other resources

    Python 15 14 0 0 Updated Oct 31, 2023
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