//! 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)
    }
}