Struct Molecule 

pub struct Molecule {
    pub graph: UnGraph<Atom, Bond>,
    pub name: String,
}

Molecular graph: atoms as nodes, bonds as edges. Constructed from a SMILES string via Molecule::from_smiles.

Fields

graph: UnGraph<Atom, Bond>

name: String

Implementations

impl Molecule

pub fn new(name: &str) -> Self

Create an empty molecule with the given name.

pub fn from_smiles(smiles: &str) -> Result<Self, String>

Parse a SMILES string into a molecule.

Automatically adds implicit hydrogens, assigns hybridization, detects ring membership (SSSR), and retains only the largest fragment if the SMILES contains multiple disconnected components (e.g. salts).

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

Add an atom node to the graph, returning its index.

pub fn add_bond(&mut self, a: NodeIndex, b: NodeIndex, bond: Bond)

Add a bond edge between two atom indices.