synth-nmr 0.11.2

NMR spectroscopy calculations for protein structures

🧬 synth-nmr: NMR Spectroscopy Simulation

synth-nmr provides high-performance biophysical kernels for simulating NMR spectroscopy observables from 3D protein structures.

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🧪 For Structural Biologists

• Full Observables Suite: Calculate Chemical Shifts, RDCs (Residual Dipolar Couplings), NOEs, and J-Couplings from any PDB or MD trajectory.
• Scientific Accuracy: Validated against experimental data and reference suites like SHIFTX2 and PALES.

🤖 For Machine Learning Geeks

• Fast Forward Kernels: Highly optimized NumPy/Numba implementation for large-scale data processing.
• Differentiable Support: Designed for seamless integration with diff-biophys for gradient-based structural refinement.

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🚀 Supported Observables

• Chemical Shifts: Random coil, secondary structure effects, and ring currents.
• RDCs: Alignment tensor fitting and Q-factor calculation.
• Relaxation: $R_1$, $R_2$, and NOE rates using Model-Free formalism.

📦 Installation

pip install synth-nmr

📜 License

Distributed under the MIT License. See LICENSE for more information.