macrocycles-conformational-search

Here are 4 public repositories matching this topic...

JensKrumsieck / PorphyStruct

Structural Analysis of Porphyrinoids & Corrinoids

csharp chemistry simulation nsd oxyplot conformation conformational-analysis tu-braunschweig macrocycles-conformational-search xray-crystallography helix-toolkit coordination-chemistry porphyrinoids macrocycle corrinoids tetrapyrroles corrole porphystruct chemsharp

Updated Jun 19, 2026
C#

patricklague / ConfBuster

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ConfBuster - Open source tools for macrocycles conformational search and analysis

analysis molecule macrocycles-conformational-search

Updated Apr 20, 2018
Python

flatironinstitute / CyclicCAE_public

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The public repository for the CyclicCAE conformational autoencoder. CyclicCAE encodes peptide macrocycle conformations in a low-dimensional latent space, useful for rapid sampling, structural refinement, or denoising.

python cplusplus cpp proteins protein-structure python3 autoencoder rosetta peptides folding protein-design rosetta-scripts macrocycles-conformational-search protein-folding macrocycles peptide-design

Updated Jul 2, 2026
Python

JensKrumsieck / porphystruct-scripts

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This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

python chemistry crystallography nsd conformation conformational-analysis macrocycles-conformational-search coordination-chemistry macrocycles porphystruct

Updated Mar 14, 2024
Jupyter Notebook

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