Module coupling 

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

Implements ³J(H,H) prediction using the Karplus equation: ³J = A cos²φ + B cosφ + C

where φ is the H-C-C-H dihedral angle.

Structs

JCoupling

A predicted spin-spin coupling constant.

KarplusParams

Karplus parameters for a specific coupling pathway.

Functions

ensemble_averaged_j_couplings

Compute Boltzmann-weighted ensemble-averaged J-couplings from multiple conformers.

ensemble_averaged_j_couplings_parallel

Parallel ensemble-averaged J-couplings via rayon.

predict_j_couplings

Predict all J-coupling constants for a molecule.