Struct AromaticityModel 

pub struct AromaticityModel { /* private fields */ }

Aromaticity assignment for a molecule.

Records which atoms and bonds belong to aromatic rings according to the Hückel 4n+2 rule applied to SSSR rings.

Implementations

impl AromaticityModel

pub fn is_atom_aromatic(&self, idx: AtomIdx) -> bool

Whether atom idx is part of an aromatic ring.

pub fn is_bond_aromatic(&self, idx: BondIdx) -> bool

Whether bond idx is part of an aromatic ring.

pub fn aromatic_atom_count(&self) -> usize

Total number of atoms flagged as aromatic.

Trait Implementations

impl Clone for AromaticityModel

fn clone(&self) -> AromaticityModel

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AromaticityModel

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

Formats the value using the given formatter.