Crate molprint_core 

Core molecular representation, SMILES/SMARTS parsing, and perception algorithms.

molprint-core provides the foundational data structures and parsers for the molprint ecosystem:

• MolGraph — a petgraph-based molecular graph with Atom and BondType data
• parse_smiles — parse a SMILES string into a MolGraph
• smarts::compile — compile a SMARTS pattern for substructure matching
• ring::find_sssr — smallest set of smallest rings (Horton algorithm)
• arom::perceive_aromaticity — aromaticity perception

Example

use molprint_core::{parse_smiles, Atom, Element};

let mol = parse_smiles("c1ccccc1").unwrap();
assert_eq!(mol.node_count(), 6);

Re-exports

pub use mol::atom::Atom;

pub use mol::atom::Element;

pub use mol::bond::BondType;

pub use mol::graph::MolGraph;

pub use smiles::parse_smiles;

Modules

arom

mol

ring

smarts

SMARTS substructure query language — minimal v1.

smiles