Struct Molecule 

pub struct Molecule { /* private fields */ }

An immutable molecular graph built via MoleculeBuilder.

Representation: atom list + bond list + per-atom adjacency list. No external graph library is used; all graph traversal is domain-aware.

Implementations

impl Molecule

pub fn atom_count(&self) -> usize

Number of heavy atoms (does not count implicit H).

pub fn bond_count(&self) -> usize

Number of bonds (edges).

pub fn atom(&self, idx: AtomIdx) -> &Atom

Borrow atom by index.

Panics

Panics if idx is out of range (should not happen with indices from this molecule).

pub fn bond(&self, idx: BondIdx) -> &BondEntry

Borrow bond by index.

pub fn atoms(&self) -> impl Iterator<Item = (AtomIdx, &Atom)>

Iterate over all atoms as (AtomIdx, &Atom).

pub fn bonds(&self) -> impl Iterator<Item = (BondIdx, &BondEntry)>

Iterate over all bonds as (BondIdx, &BondEntry).

pub fn neighbors( &self, idx: AtomIdx, ) -> impl Iterator<Item = (AtomIdx, BondIdx)> + '_

Iterate over neighbors of idx as (neighbor_atom_idx, bond_idx).

pub fn degree(&self, idx: AtomIdx) -> usize

Degree (number of connected bonds) of atom idx.

pub fn bond_between( &self, a: AtomIdx, b: AtomIdx, ) -> Option<(BondIdx, &BondEntry)>

Return the bond between a and b, or None if not connected.

pub fn formula(&self) -> String

Molecular formula as a Hill-order string (C first, H second, then alphabetical).