Struct ChemicalShift 

pub struct ChemicalShift {
    pub atom_index: usize,
    pub element: u8,
    pub shift_ppm: f64,
    pub environment: String,
    pub confidence: f64,
}

Chemical shift prediction for a single atom.

Fields

atom_index: usize

Atom index in the molecule.

element: u8

Atomic number.

shift_ppm: f64

Predicted chemical shift in ppm.

environment: String

Environment classification.

confidence: f64

Confidence level (0.0–1.0).

Trait Implementations

impl Clone for ChemicalShift

fn clone(&self) -> ChemicalShift

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ChemicalShift

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ChemicalShift

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ChemicalShift

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.