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@JelfsMaterialsGroup Computational Supramolecular Materials Discovery

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    19 repositories

    • stko

      Public
      A collection of molecular optimisers and property calculators for use with stk.
      material-designchemistrycheminformatics
      material-designchemistrycheminformaticsmolecular-structurescomputational-chemistrymolecular-modelingstructure-optimizationcheminformatics-and-compchem
      Python
      •
      MIT License
      •9•24•22•0•Updated Dec 7, 2025Dec 7, 2025

    • pywindow

      Public
      pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics tra…
      materialsmaterials-informaticsmolecules
      materialsmaterials-informaticsmoleculesporous-materialscages
      Python
      •
      MIT License
      •9•13•0•0•Updated Sep 29, 2025Sep 29, 2025

    • stk

      Public
      Mirror of lukasturcani/stk - please file issues / fork / star that repo.
      Python
      •
      MIT License
      •53•9•0•0•Updated May 7, 2025May 7, 2025

    • webBO

      Public
      HTML
      •
      MIT License
      •5•0•0•0•Updated Aug 27, 2024Aug 27, 2024

    • CG_cages

      Public
      Repository containing code to simulate the packing of cages
      Python
      •
      MIT License
      •1•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • Cage-VAE

      Public
      Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 6, 2024Mar 6, 2024

    • cagey

      Public
      Python
      •5•0•0•0•Updated Feb 28, 2024Feb 28, 2024

    • Streamlining-Automated-Discovery-POCs

      Public
      Associated code for data curation and characterisation for Streamlining the Automated Discovery of Porous Organic Cages
      Python
      •2•0•0•0•Updated Jan 18, 2024Jan 18, 2024

    • SMORES

      Public
      Calculation of electric-field-based steric (Sterimol) parameters.
      Python
      •
      MIT License
      •1•0•0•0•Updated Sep 14, 2023Sep 14, 2023

    • nhelicenes

      Public
      1•0•0•0•Updated Aug 14, 2023Aug 14, 2023

    • cg-2d-cofs

      Public
      Scripts to convert and analyse CIFs to stk molecules
      Python
      •
      MIT License
      •1•0•0•0•Updated Dec 9, 2022Dec 9, 2022

    • Cage_GNN

      Public
      Python
      •0•0•0•0•Updated Feb 15, 2022Feb 15, 2022

    • synthetic_accessibility_project

      Public
      Project files for synthetic accessibility project.
      Python
      •6•0•0•0•Updated Mar 30, 2021Mar 30, 2021

    • polymer_permeability_imputation

      Public
      Code for imputation of gas permeability database with missing values
      Python
      •1•0•0•0•Updated Aug 7, 2020Aug 7, 2020

    • RNN_RL_molecule

      Public
      RNN and TL model for molecular discovery
      Python
      •
      MIT License
      •3•0•0•0•Updated Jun 5, 2020Jun 5, 2020

    • PLUMED_files

      Public
      Plumed files for the repository nest
      0•2•0•0•Updated Aug 15, 2019Aug 15, 2019

    • Nested-cages

      Public
      Structures as supporting information
      0•0•0•0•Updated Aug 9, 2019Aug 9, 2019

    • chem_tools

      Public
      A collection of tools for dealing with molecules.
      Python
      •2•0•0•0•Updated May 29, 2019May 29, 2019

    • Scripts

      Public
      Collection of scripts and tools for cages
      0•0•0•0•Updated May 22, 2019May 22, 2019
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