Module ensemble 

Ensemble ML models with non-linear predictions and uncertainty estimates.

Extends the base linear models with:

• Decision-tree-like cascading rules for LogP, solubility, pKa
• TPSA (Topological Polar Surface Area) descriptor
• Veber rule analysis for oral bioavailability
• BBB permeability prediction
• Consensus scoring with prediction confidence

Structs

EnsembleResult

Extended ML property predictions with uncertainty and additional properties.

VeberResult

Veber’s rules for oral bioavailability.

Functions

compute_tpsa

Compute TPSA from elements and bond connectivity.

predict_ensemble

Predict molecular properties using an ensemble of models.