chematic-core 0.1.30

Core types (Atom, Bond, Molecule) for chematic — pure-Rust RDKit alternative, WASM-compatible
Documentation 
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#![forbid(unsafe_code)]
//! `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.

pub mod atom;
pub mod bond;
pub mod element;
pub mod kekulization;
pub mod molecule;
pub mod stereo_group;
pub mod valence;

// Re-export the most commonly used types at crate root.
pub use atom::{Atom, CipCode, Chirality};
pub use bond::{BondEntry, BondOrder};
pub use element::Element;
pub use kekulization::{KekuleError, KekuleResult, apply_kekule, kekulize};
pub use molecule::{AtomIdx, BondIdx, MolError, Molecule, MoleculeBuilder};
pub use stereo_group::{StereoGroup, StereoGroupKind};
pub use valence::{ValenceError, bond_order_sum, implicit_hcount, total_hcount, validate_valence};