Struct SmartsPattern 

pub struct SmartsPattern {
    pub atoms: Vec<SmartsAtom>,
    pub edges: Vec<(usize, usize, SmartsBond)>,
}

A compiled SMARTS pattern.

Fields

atoms: Vec<SmartsAtom>

Atoms in the order they appear in the SMARTS string.

edges: Vec<(usize, usize, SmartsBond)>

Edges: (from_idx, to_idx, bond_predicate).

Implementations

impl SmartsPattern

pub fn new() -> Self

Create an empty pattern.

pub fn num_atoms(&self) -> usize

Number of atom slots.

pub fn neighbors( &self, idx: usize, ) -> impl Iterator<Item = (usize, &SmartsBond)>

Neighbours of pattern atom idx: iterator of (neighbour_idx, bond_predicate).

Trait Implementations

impl Clone for SmartsPattern

fn clone(&self) -> SmartsPattern

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SmartsPattern

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

Formats the value using the given formatter.

impl Default for SmartsPattern

fn default() -> SmartsPattern

Returns the “default value” for a type.