Module nmr 

NMR Spectroscopy module: chemical shift prediction and spectrum generation.

Implements Phase D3 of the spectroscopy roadmap:

• HOSE code generation for atomic environment characterization
• Empirical chemical shift prediction for ¹H and ¹³C
• J-coupling estimation via Karplus equation
• Lorentzian-broadened NMR spectrum generation

Re-exports

pub use coupling::ensemble_averaged_j_couplings_parallel;

pub use coupling::ensemble_averaged_j_couplings;

pub use coupling::predict_j_couplings;

pub use coupling::JCoupling;

pub use coupling::KarplusParams;

pub use hose::HoseCode;

pub use hose::HoseShiftLookup;

pub use nucleus::NmrNucleus;

pub use shifts::predict_chemical_shifts;

pub use shifts::predict_chemical_shifts_for_nucleus;

pub use shifts::ChemicalShift;

pub use shifts::NmrShiftResult;

pub use shifts::NucleusShiftSeries;

pub use spectrum::compute_nmr_spectrum;

pub use spectrum::NmrPeak;

pub use spectrum::NmrSpectrum;

pub use spectrum::PeakIntegration;

Modules

coupling

J-coupling constant estimation via Karplus equation and topological rules.

hose

HOSE (Hierarchically Ordered Spherical description of Environment) code generation.

nucleus

shifts

Chemical shift prediction for ¹H and ¹³C NMR.

spectrum

NMR spectrum generation with Lorentzian broadening.