Crate chematic_core 

chematic-core — core cheminformatics types for the chematic ecosystem.

Provides:

• Element: periodic-table element indexed by atomic number.
• Atom: a single atom with element, charge, isotope, aromaticity, chirality.
• BondOrder / BondEntry: bond types and graph edges.
• Molecule / MoleculeBuilder: undirected molecular graph (no external graph lib).
• implicit_hcount: valence-based implicit hydrogen count for organic-subset atoms.
• kekulize / apply_kekule: assign alternating single/double bonds to aromatic systems.

Design principles

• Pure Rust, no C/C++ FFI, no unsafe.
• Zero external dependencies: compiles to wasm32-unknown-unknown without modification.
• Domain-aware abstractions: graph types carry chemical semantics, not just topology.

Re-exports

pub use atom::Atom;

pub use atom::CipCode;

pub use atom::Chirality;

pub use bond::BondEntry;

pub use bond::BondOrder;

pub use element::Element;

pub use kekulization::KekuleError;

pub use kekulization::KekuleResult;

pub use kekulization::apply_kekule;

pub use kekulization::kekulize;

pub use molecule::AtomIdx;

pub use molecule::BondIdx;

pub use molecule::MolError;

pub use molecule::Molecule;

pub use molecule::MoleculeBuilder;

pub use valence::bond_order_sum;

pub use valence::implicit_hcount;

pub use valence::total_hcount;

Modules

atom

Atom type: a single atom in a molecule.

bond

Bond types and the bond-entry struct for molecular graphs.

element

Periodic-table elements indexed by atomic number (1–118).

kekulization

Kekulization: assign alternating single/double bonds to aromatic systems.

molecule

Molecule graph: atoms, bonds, and adjacency list.

valence

Valence model: implicit hydrogen count for organic-subset atoms.