roitberg-group/legolas
Protein chemical shift prediction with PyTorch
This tool helps structural biologists and NMR spectroscopists quickly and accurately predict protein chemical shifts. You provide a protein structure (PDB file) or a molecular dynamics trajectory, and it outputs predicted chemical shifts for various atom types. This is ideal for researchers analyzing protein structures and dynamics using NMR.
Use this if you need to predict NMR chemical shifts for proteins from their 3D structures or simulation data.
Not ideal if you are working with non-protein molecules or require experimental validation rather than computational prediction.
Stars
8
Forks
2
Language
Python
License
MIT
Category
Last pushed
Nov 12, 2025
Commits (30d)
0
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