Tool to design cyclic peptides that mimic proteins and target their binding partners.
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Jul 9, 2024 - Jupyter Notebook
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macrocycles
Here are 4 public repositories matching this topic...
RDKit implementation of ConfBuster - a macrocycle conformer generator. Available on conda.
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Jun 24, 2020 - Python
A NICS-based multi-dimensional method to visualise areas of aromaticity and antiaromaticity in molecules. NICS values are calculated using Gaussian. Developed as part of an MChem project at Loughborough University.
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Apr 25, 2022 - Python
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
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Mar 14, 2024 - Jupyter Notebook
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