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crates/specialized/rtx-science/src/chemistry/mod.rs

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+//! 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};