Skip to main content

get_corrected_ideal_angle

sci_form::graph

Function get_corrected_ideal_angle 

Source 
pub fn get_corrected_ideal_angle(
    mol: &Molecule,
    center: NodeIndex,
    n1: NodeIndex,
    n2: NodeIndex,
) -> f64
Expand description

Returns the ideal 1–2–3 bond angle (radians) between atoms n1–center–n2, accounting for ring strain in small rings (3-, 4-, 5-membered).