Struct MoleculeBuilder 

pub struct MoleculeBuilder { /* private fields */ }

Builder for assembling a molecule with optional explicit atom data.

Implementations

impl MoleculeBuilder

pub fn new(name: &str) -> Self

Creates a molecule builder.

pub fn formula(self, formula: ChemicalFormula) -> Self

Sets the molecule formula.

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

Adds an explicit atom.

pub fn connection(self, connection: AtomConnection) -> Self

Adds an atom connection to validate during build.

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

Sets the formal molecule charge.

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

Adds a kind label if it is not already present.

pub fn build(self) -> Result<Molecule, MoleculeValidationError>

Builds the molecule.

Errors

Returns MoleculeValidationError::EmptyName for an empty name, MoleculeValidationError::MissingFormula if no formula was assigned, or MoleculeValidationError::InvalidConnectionIndex when a connection references an atom index outside the explicit atom list.

Trait Implementations

impl Clone for MoleculeBuilder

fn clone(&self) -> MoleculeBuilder

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MoleculeBuilder

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

Formats the value using the given formatter.

impl Default for MoleculeBuilder

fn default() -> MoleculeBuilder

Returns the “default value” for a type.

impl PartialEq for MoleculeBuilder

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

impl StructuralPartialEq for MoleculeBuilder