API Reference

This section provides auto-generated documentation for the public API of synth-nmr.

The core modules are responsible for taking a biotite.structure.AtomArray structural object and converting its 3D coordinates into predicted Nuclear Magnetic Resonance observables.

Use the navigation sidebar to explore the specific modules:

• Chemical Shifts: predict_chemical_shifts()
• Relaxation: calculate_relaxation_rates(), predict_order_parameters()
• Nuclear Overhauser Effects (NOEs): calculate_synthetic_noes()
• J-Couplings: calculate_hn_ha_coupling()
• Residual Dipolar Couplings (RDCs): calculate_rdcs()
• Data Pipeline: Data loading and caching
• NEF IO: NMR Exchange Format parsing
• Neural Shifts: GNN-based shift prediction
• Trajectory: MD trajectory processing
• Validation: Observables validation against experiment
• Structure Utils: Utilities for structural analysis