Initial commit

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

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