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predict_ensemble

sci_form

Function predict_ensemble 

Source 
pub fn predict_ensemble(
    elements: &[u8],
    bonds: &[(usize, usize, u8)],
    charges: &[f64],
    aromatic_atoms: &[bool],
) -> EnsembleResult
Expand description

Predict molecular properties using ensemble ML models.

Returns consensus LogP (with uncertainty), TPSA, pKa estimates, Veber bioavailability rules, BBB permeability, and confidence score.