Skip to content

@duartegroup duartegroup

Change the repository type filter

All

    Repositories list

    16 repositories

    • mlp-train

      Public
      MLP training for molecular systems
      Python
      •
      MIT License
      •10•31•9•1•Updated Nov 1, 2024Nov 1, 2024

    • metallicious

      Public
      Python
      •
      MIT License
      •0•14•0•0•Updated Oct 21, 2024Oct 21, 2024

    • autodE

      Public
      automated reaction profile generation
      open-sciencecomputational-chemistry
      Python
      •
      MIT License
      •52•171•20•1•Updated Oct 16, 2024Oct 16, 2024

    • PythiaChem

      Public
      simple ML tool
      Jupyter Notebook
      •
      MIT License
      •2•10•0•0•Updated Jul 9, 2024Jul 9, 2024

    • strain-delocalisation

      Public
      Raw data and scripts for "Beyond strain release: Delocalization-enabled organic reactivity"
      Python
      •1•3•0•0•Updated Jun 5, 2024Jun 5, 2024

    • Het-retro

      Public
      Single-step heterocycle retrosynthesis prediction
      Python
      •
      MIT License
      •0•5•0•0•Updated May 9, 2024May 9, 2024

    • sbm-compchem-module

      Public
      TeX
      •4•3•0•0•Updated May 1, 2024May 1, 2024

    • PLpro_MD

      Public
      MIT License
      •0•0•0•0•Updated Jan 8, 2024Jan 8, 2024

    • resources

      Public
      References, presentations and other resources
      non-covalent-interactions
      Python
      •13•15•0•0•Updated Oct 31, 2023Oct 31, 2023

    • cgbind

      Public
      metallocage construction and binding affinity calculations
      open-sciencecomputational-chemistry
      Python
      •
      MIT License
      •3•13•1•1•Updated May 30, 2023May 30, 2023

    • Current-blockade-in-nanopore

      Public
      Repo for computational studies of current blockades by αHL adducts
      MIT License
      •1•1•0•0•Updated Apr 10, 2023Apr 10, 2023

    • Mpro-Substrate_D-NEMD

      Public
      Repo for SARS-CoV-2 Mpro-substrate D-NEMD results.
      MIT License
      •0•1•0•0•Updated Mar 6, 2023Mar 6, 2023

    • gap-train

      Public
      Gaussian Approximation Potential Training
      Python
      •
      MIT License
      •5•6•0•0•Updated Jan 23, 2022Jan 23, 2022

    • molfunc

      Public
      fast functionalisation of molecules
      open-sciencecomputational-chemistry
      C++
      •
      MIT License
      •8•36•0•0•Updated Nov 8, 2021Nov 8, 2021

    • otherm

      Public
      thermochemical contributions from ORCA calculations
      Python
      •
      MIT License
      •3•4•0•0•Updated Mar 16, 2021Mar 16, 2021

    • unStrain

      Public
      Strain relief calculations with ORCA
      Python
      •
      MIT License
      •0•1•0•0•Updated May 25, 2020May 25, 2020