Function compute_reaction_dynamics 

pub fn compute_reaction_dynamics(
    reactant_smiles: &[&str],
    product_smiles: &[&str],
    method: &str,
    config: &ReactionDynamicsConfig,
) -> Result<ReactionDynamicsResult, String>

Compute a full reaction dynamics path: embed reactant + product fragments, build oriented complexes, run NEB for the reactive zone, and generate approach/departure frames — all with energies computed in Rust.

See dynamics::ReactionDynamicsConfig for tuning parameters.