62 lines
1.3 KiB
Rust
62 lines
1.3 KiB
Rust
//! Molecular property prediction models
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use crate::chemistry::Molecule;
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use crate::error::Result;
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use serde::{Deserialize, Serialize};
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/// Property prediction model
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pub struct PropertyPredictor {
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pub model_type: ModelType,
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}
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#[derive(Debug, Clone, Serialize, Deserialize)]
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pub enum ModelType {
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GNN,
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Transformer,
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RandomForest,
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XGBoost,
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}
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/// ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties
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#[derive(Debug, Clone, Serialize, Deserialize)]
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pub struct ADMET {
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pub absorption: f64,
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pub distribution: f64,
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pub metabolism: f64,
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pub excretion: f64,
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pub toxicity: f64,
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}
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/// Lipinski's Rule of Five
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pub struct Lipinski;
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/// Solubility prediction
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pub struct Solubility {
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pub log_s: f64,
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}
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/// Toxicity prediction
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pub struct Toxicity {
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pub ld50: f64,
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pub mutagenicity: bool,
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}
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impl PropertyPredictor {
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#[must_use]
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pub fn new(model_type: ModelType) -> Self {
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Self { model_type }
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}
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pub async fn predict(&self, molecule: &Molecule) -> Result<f64> {
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// Placeholder implementation
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Ok(molecule.molecular_weight() / 1000.0)
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}
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}
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impl Lipinski {
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pub fn evaluate(molecule: &Molecule) -> Result<bool> {
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let compliance = molecule.lipinski_compliance();
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Ok(compliance.overall_compliant)
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}
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}
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