Struct Molecule 

pub struct Molecule { /* private fields */ }

A named molecular entity with formula and optional structural primitives.

Implementations

impl Molecule

pub fn new( name: &str, formula: ChemicalFormula, ) -> Result<Self, MoleculeValidationError>

Creates a molecule from a name and formula.

Errors

Returns MoleculeValidationError::EmptyName when name is empty after trimming.

pub fn builder(name: &str) -> MoleculeBuilder

Starts a molecule builder.

pub const fn name(&self) -> &MoleculeName

Returns the molecule name.

pub fn formula(&self) -> &ChemicalFormula

Returns the molecule formula.

pub const fn molecular_formula(&self) -> &MolecularFormula

Returns the molecule formula wrapper.

pub fn atoms(&self) -> &[MolecularAtom]

Returns explicit atoms in insertion order.

pub fn atom_count(&self) -> usize

Returns the number of explicit atoms.

pub fn atom_count_value(&self) -> AtomCount

Returns the explicit atom count wrapper.

pub fn connections(&self) -> &[AtomConnection]

Returns explicit atom connections in insertion order.

pub const fn charge(&self) -> MoleculeCharge

Returns the formal molecule charge.

pub fn kinds(&self) -> &[MoleculeKind]

Returns molecule kind labels in insertion order.

pub fn with_kind(self, kind: MoleculeKind) -> Self

Adds a kind label if it is not already present.

pub const fn with_charge(self, charge: MoleculeCharge) -> Self

Sets the formal molecule charge.

pub fn with_atom(self, atom: MolecularAtom) -> Self

Adds an explicit atom.

pub fn try_with_connection( self, connection: AtomConnection, ) -> Result<Self, MoleculeValidationError>

Adds an atom connection after validating its indices against the explicit atom list.

Errors

Returns MoleculeValidationError::InvalidConnectionIndex when the connection references an atom index outside the explicit atom list.

Trait Implementations

impl Clone for Molecule

fn clone(&self) -> Molecule

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Molecule

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

Formats the value using the given formatter.

impl Display for Molecule

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

Formats the value using the given formatter.

impl PartialEq for Molecule

fn eq(&self, other: &Molecule) -> 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 Eq for Molecule

impl StructuralPartialEq for Molecule