24 lines
1001 B
Rust
24 lines
1001 B
Rust
//! Chemistry Applications Module
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//!
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//! This module provides comprehensive chemistry applications including molecular
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//! property prediction, drug discovery, molecular optimization, and reaction prediction.
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pub mod datasets;
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pub mod drug_discovery;
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pub mod features;
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pub mod gnn;
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pub mod molecular;
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pub mod properties;
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pub mod reactions;
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pub mod transformer;
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// Re-export main types
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pub use datasets::{ChemicalDatabase, MolecularLoader, PropertyDataset};
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pub use drug_discovery::{DrugDiscovery, LeadOptimization, MolecularOptimization};
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pub use features::{FeatureExtractor, Fingerprints, MolecularDescriptors};
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pub use gnn::{GraphConvolution, MessagePassing, MolecularGNN};
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pub use molecular::{AtomicFeatures, BondFeatures, MolecularDataset, Molecule};
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pub use properties::{ADMET, Lipinski, PropertyPredictor, Solubility, Toxicity};
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pub use reactions::{CatalysisOptimizer, ReactionPredictor, RetrosynthesisPlanner};
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pub use transformer::{MolecularTransformer, PositionalEncoding, SelfAttention};
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