Struct MolecularAtom 

pub struct MolecularAtom { /* private fields */ }

An explicit atom entry in a molecule.

Implementations

impl MolecularAtom

pub fn new(label: &str) -> Result<MolecularAtom, MoleculeValidationError>

Creates a molecular atom from an atom label.

Errors

Returns MoleculeValidationError when label is empty or does not match the supported element-symbol shape.

pub const fn label(&self) -> &AtomLabel

Returns the atom label.

pub const fn id(&self) -> Option<&MolecularAtomId>

Returns the optional atom identifier.

pub fn with_id(self, id: MolecularAtomId) -> MolecularAtom

Sets the atom identifier from a validated value.

pub fn try_with_id( self, id: &str, ) -> Result<MolecularAtom, MoleculeValidationError>

Sets the atom identifier after validation.

Errors

Returns MoleculeValidationError::EmptyAtomId when id is empty after trimming.

Trait Implementations

impl Clone for MolecularAtom

fn clone(&self) -> MolecularAtom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MolecularAtom

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

Formats the value using the given formatter.

impl Display for MolecularAtom

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

Formats the value using the given formatter.

impl PartialEq for MolecularAtom

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

impl StructuralPartialEq for MolecularAtom