Expand description
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.
Functions§
- predict_
j_ couplings - Predict all J-coupling constants for a molecule.