Struct Compound 

pub struct Compound { /* private fields */ }

A named chemical compound with formula and lightweight descriptors.

Implementations

impl Compound

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

Creates a compound from a name and formula.

Errors

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

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

Returns the primary compound name.

pub fn formula(&self) -> &ChemicalFormula

Returns the primary formula.

pub const fn compound_formula(&self) -> &CompoundFormula

Returns the compound formula wrapper.

pub const fn common_name(&self) -> Option<&CommonName>

Returns the optional common name.

pub const fn systematic_name(&self) -> Option<&SystematicName>

Returns the optional systematic name.

pub const fn empirical_formula(&self) -> Option<&EmpiricalFormula>

Returns the optional empirical formula.

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

Returns the optional molecular formula.

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

Returns compound kind labels in insertion order.

pub fn identifiers(&self) -> &[CompoundIdentifier]

Returns compound identifiers in insertion order.

pub fn with_kind(self, kind: CompoundKind) -> Compound

Adds a kind label if it is not already present.

pub fn with_common_name(self, common_name: CommonName) -> Compound

Sets the common name from a validated value.

pub fn try_with_common_name( self, common_name: &str, ) -> Result<Compound, CompoundValidationError>

Sets the common name after validation.

Errors

Returns CompoundValidationError::EmptyCommonName when common_name is empty after trimming.

pub fn with_systematic_name(self, systematic_name: SystematicName) -> Compound

Sets the systematic name from a validated value.

pub fn try_with_systematic_name( self, systematic_name: &str, ) -> Result<Compound, CompoundValidationError>

Sets the systematic name after validation.

Errors

Returns CompoundValidationError::EmptySystematicName when systematic_name is empty after trimming.

pub fn with_empirical_formula(self, formula: EmpiricalFormula) -> Compound

Sets the empirical formula.

pub fn with_molecular_formula(self, formula: MolecularFormula) -> Compound

Sets the molecular formula.

pub fn try_with_identifier( self, identifier: CompoundIdentifier, ) -> Result<Compound, CompoundValidationError>

Adds an identifier if it is not already present.

Errors

This method currently cannot fail because CompoundIdentifier values are validated at construction, but it returns Result so builder chains can stay consistently fallible.

Trait Implementations

impl Clone for Compound

fn clone(&self) -> Compound

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Compound

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

Formats the value using the given formatter.

impl Display for Compound

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

Formats the value using the given formatter.

impl PartialEq for Compound

fn eq(&self, other: &Compound) -> 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 Compound

impl StructuralPartialEq for Compound