Struct MoleculeBuilder 

pub struct MoleculeBuilder { /* private fields */ }

Builder for constructing a Molecule incrementally.

Usage: add atoms, add bonds, then call build().

Implementations

impl MoleculeBuilder

pub fn new() -> Self

pub fn from_molecule(mol: &Molecule) -> Self

Create a builder pre-populated with all atoms and bonds from mol.

Use this to make incremental edits to an existing molecule instead of reconstructing it from scratch.

pub fn set_stereo_neighbor_order(&mut self, idx: AtomIdx, order: Vec<u32>)

Set the SMILES stereo neighbor order for atom idx.

pub fn clear_stereo_neighbor_order(&mut self, idx: AtomIdx)

Remove the stereo neighbor order entry for atom idx.

pub fn add_stereo_group(&mut self, group: StereoGroup)

Append a stereo group to this builder.

pub fn copy_stereo_from(&mut self, mol: &Molecule)

Copy all stereo neighbor order entries from mol into this builder.

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

Read-only reference to an atom already added to the builder.

Used by the SMILES parser to infer implicit bond types without consuming the builder (e.g. aromatic-aromatic → Aromatic bond).

Panics

Panics if idx is out of range.

pub fn atom_count(&self) -> usize

Number of atoms added so far.

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

Iterate over already-added neighbors of idx as (bond_idx, neighbor_atom_idx). Used by kekulization tests to check whether a bond already exists in the builder.

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

Add an atom and return its index.

pub fn add_bond( &mut self, a: AtomIdx, b: AtomIdx, order: BondOrder, ) -> Result<BondIdx, MolError>

Add a bond between two existing atoms.

Returns an error if either atom index is invalid or if the bond already exists.

pub fn build(self) -> Molecule

Consume the builder and return an immutable Molecule.

Trait Implementations

impl Default for MoleculeBuilder

fn default() -> MoleculeBuilder

Returns the “default value” for a type.