caustic-nmr
Predict protein backbone NMR chemical shifts (H, HA, N, CA, CB, C') with per-residue uncertainties from a PDB, mmCIF or AlphaFold structure. A 741K-parameter PaiNN equivariant GNN; NMR ensembles predicted as the median over conformers. Benchmarked against LEGOLAS, SPARTA+ and UCBShift2.
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Activity
- Latest release
- 2w ago
- Total releases
- 2
- Cadence
- ~daily
- Last 12 months
- 2
Reach
- Stars
- 0
Details
- License
- MIT
- First release
- Aug 31, 2026
Releases
| Version | Released | |
|---|---|---|
0.4.1
patch
| ||
0.4.0
initial
|