sci_form/nmr/mod.rs
1//! NMR Spectroscopy module: chemical shift prediction and spectrum generation.
2//!
3//! Implements Phase D3 of the spectroscopy roadmap:
4//! - HOSE code generation for atomic environment characterization
5//! - Empirical chemical shift prediction for ¹H and ¹³C
6//! - J-coupling estimation via Karplus equation
7//! - Lorentzian-broadened NMR spectrum generation
8
9pub mod coupling;
10pub mod hose;
11pub mod shifts;
12pub mod spectrum;
13
14pub use coupling::{predict_j_couplings, JCoupling};
15pub use hose::HoseCode;
16pub use shifts::{predict_chemical_shifts, ChemicalShift, NmrShiftResult};
17pub use spectrum::{compute_nmr_spectrum, NmrNucleus, NmrPeak, NmrSpectrum};