Struct Atom 

pub struct Atom {
    pub element: Element,
    pub charge: i8,
    pub isotope: Option<u16>,
    pub h_count: u8,
    pub explicit_h: Option<u8>,
    pub aromatic: bool,
    pub in_ring: bool,
    pub ring_sizes: SmallVec<[u8; 4]>,
    pub map_num: Option<u16>,
}

A single atom in a molecular graph.

Fields

element: Element

charge: i8

isotope: Option<u16>

h_count: u8

Total H count (explicit + implicit); assigned after graph construction.

explicit_h: Option<u8>

Explicit H count from bracket atom syntax, e.g. [CH3] → Some(3). None means “no bracket H specification” (compute implicitly).

aromatic: bool

in_ring: bool

ring_sizes: SmallVec<[u8; 4]>

map_num: Option<u16>

Implementations

impl Atom

pub fn new(element: Element) -> Self

Create a new atom with default properties (neutral, non-aromatic, no ring membership).

Trait Implementations

impl Clone for Atom

fn clone(&self) -> Atom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Atom

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

Formats the value using the given formatter.