//! Chemistry Applications Module
//!
//! This module provides comprehensive chemistry applications including molecular
//! property prediction, drug discovery, molecular optimization, and reaction prediction.

pub mod datasets;
pub mod drug_discovery;
pub mod features;
pub mod gnn;
pub mod molecular;
pub mod properties;
pub mod reactions;
pub mod transformer;

// Re-export main types
pub use datasets::{ChemicalDatabase, MolecularLoader, PropertyDataset};
pub use drug_discovery::{DrugDiscovery, LeadOptimization, MolecularOptimization};
pub use features::{FeatureExtractor, Fingerprints, MolecularDescriptors};
pub use gnn::{GraphConvolution, MessagePassing, MolecularGNN};
pub use molecular::{AtomicFeatures, BondFeatures, MolecularDataset, Molecule};
pub use properties::{ADMET, Lipinski, PropertyPredictor, Solubility, Toxicity};
pub use reactions::{CatalysisOptimizer, ReactionPredictor, RetrosynthesisPlanner};
pub use transformer::{MolecularTransformer, PositionalEncoding, SelfAttention};