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    • stko

      Public
      A collection of molecular optimisers and property calculators for use with stk.
      Python
      MIT License
      924220Updated 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…
      Python
      MIT License
      91300Updated Sep 29, 2025Sep 29, 2025
    • stk

      Public
      Mirror of lukasturcani/stk - please file issues / fork / star that repo.
      Python
      MIT License
      53900Updated May 7, 2025May 7, 2025
    • webBO

      Public
      HTML
      MIT License
      5000Updated Aug 27, 2024Aug 27, 2024
    • CG_cages

      Public
      Repository containing code to simulate the packing of cages
      Python
      MIT License
      1000Updated 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
      1000Updated Mar 6, 2024Mar 6, 2024
    • cagey

      Public
      Python
      5000Updated Feb 28, 2024Feb 28, 2024
    • Associated code for data curation and characterisation for Streamlining the Automated Discovery of Porous Organic Cages
      Python
      2000Updated Jan 18, 2024Jan 18, 2024
    • SMORES

      Public
      Calculation of electric-field-based steric (Sterimol) parameters.
      Python
      MIT License
      1000Updated Sep 14, 2023Sep 14, 2023
    • 1000Updated Aug 14, 2023Aug 14, 2023
    • Scripts to convert and analyse CIFs to stk molecules
      Python
      MIT License
      1000Updated Dec 9, 2022Dec 9, 2022
    • Cage_GNN

      Public
      Python
      0000Updated Feb 15, 2022Feb 15, 2022
    • Project files for synthetic accessibility project.
      Python
      6000Updated Mar 30, 2021Mar 30, 2021
    • Code for imputation of gas permeability database with missing values
      Python
      1000Updated Aug 7, 2020Aug 7, 2020
    • RNN and TL model for molecular discovery
      Python
      MIT License
      3000Updated Jun 5, 2020Jun 5, 2020
    • Plumed files for the repository nest
      0200Updated Aug 15, 2019Aug 15, 2019
    • Structures as supporting information
      0000Updated Aug 9, 2019Aug 9, 2019
    • A collection of tools for dealing with molecules.
      Python
      2000Updated May 29, 2019May 29, 2019
    • Scripts

      Public
      Collection of scripts and tools for cages
      0000Updated May 22, 2019May 22, 2019
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