Skip to main content

predict_j_couplings

sci_form::nmr::coupling

Function predict_j_couplings 

Source 
pub fn predict_j_couplings(
    mol: &Molecule,
    positions: &[[f64; 3]],
) -> Vec<JCoupling>
Expand description

Predict all J-coupling constants for a molecule.

mol: parsed molecular graph positions: 3D coordinates (one per atom, or empty for topology-only estimate)

Currently supports:

  • ²J (geminal): topological estimate (typically 2–12 Hz)
  • ³J (vicinal): Karplus equation if 3D coords available, else topological estimate (6–8 Hz) Uses pathway-specific parameters (H-C-C-H, H-C-N-H, H-C-O-H, etc.)