Struct Atom 

pub struct Atom { /* private fields */ }

A chemical atom with element, formal charge, and isotope.

Implementations

impl Atom

pub fn new( element: AtomSymbol, charge: i8, isotope: Option<u16>, ) -> Result<Atom, AtomError>

pub fn implicit_hydrogens( &self, bond_order_sum: Option<u8>, aromatic: bool, ) -> Result<u8, AtomError>

Calculates implicit hydrogens for organic-subset atoms.

Returns Ok(0) for bracket atoms (non-organic), where hydrogen count is always explicit. Returns an error if bond_order_sum is missing for an organic atom.

pub fn is_organic(&self) -> bool

Returns true if this atom is from the organic subset (B, C, N, O, P, S, F, Cl, Br, I).

pub fn element(&self) -> &AtomSymbol

Returns the element symbol.

pub fn charge(&self) -> i8

Returns the formal charge (range: −15 to +15).

pub fn isotope(&self) -> Option<u16>

Returns the isotope mass number, if specified (e.g. [13C] → Some(13)).

impl Atom

pub fn mass(&self) -> f64

Returns the mass: isotopic if specified, standard otherwise.

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.

impl PartialEq for Atom

fn eq(&self, other: &Atom) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for Atom