pub fn compute_sasa(
elements: &[u8],
coords_flat: &[f64],
probe_radius: Option<f64>,
) -> Result<SasaResult, String>Expand description
Compute solvent-accessible surface area from SMILES + 3D coordinates.
The coords_flat parameter is a flat [x0,y0,z0, x1,y1,z1,…] array.