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topology_scrambler Public
Scramble cage topologies to find new ones
Python MIT License UpdatedOct 16, 2025 -
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CGExplore Public
A general tool set for working with coarse-grained stk models
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stko Public
Forked from JelfsMaterialsGroup/stkoA collection of molecular optimisers and property calculators for use within stk.
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stk Public
Forked from lukasturcani/stkA Python library for building, manipulating, analyzing and automatic design of molecules.
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pywindow Public
Forked from marcinmiklitz/pywindowpywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
Python MIT License UpdatedSep 29, 2025 -
bbprepared Public
Prepare your building blocks for stk construction and analysis
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chemiscope Public
Forked from lab-cosmo/chemiscopeAn interactive structure/property explorer for materials and molecules
TypeScript BSD 3-Clause "New" or "Revised" License UpdatedMay 23, 2025 -
atomlite Public
Forked from lukasturcani/atomliteStore your chemical data in a single file!
Python Other UpdatedMay 4, 2025 -
simple_het_construction Public
Simple construction and analysis of heteroleptic cages
Python MIT License UpdatedApr 16, 2025 -
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cg_model_test Public
Repository with test code for CG models
Python MIT License UpdatedDec 14, 2024 -
MCHammer Public
Implementation of cheap Monte Carlo optimisation of bonds in molecules
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stk-examples Public
Some example usages of stk (and stko, mchammer)
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citable_data Public
Input scripts and data required to reproduce some of my work
DIGITAL Command Language MIT License UpdatedApr 25, 2024 -
SpinDry Public
Low-cost host-guest conformer generation
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cpc_tools Public
Forked from GMPavanLab/cpctoolsSystem and dynamical analysis
Python MIT License UpdatedNov 16, 2023 -
PoreMapper Public
cavity shape and size mapping by growing a guest inside a host
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cg-2d-cofs Public
Scripts to convert and analyse CIFs to stk molecules
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cage_collect Public
scripts to collect and analyze cages from CSD
Python MIT License UpdatedNov 25, 2022 -
big_unsymm Public
Construct and study large cages with unsymmetrical ligands
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intermediate_tester Public
Build and optimise cage intermediates
Python MIT License UpdatedJul 2, 2022 -
cage_datasets Public
collection of cage structures extracted from the CSD and analyzed
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mol-ellipsize Public
Molecular size calculation based on ellipsoid fitting over N conformers
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