test_run.py

from metano_inference import load_model_from_hf, predict_neurosymbolic, SymbolicScorer, ModelConfig

def main():
    print("Loading local METANO model...")
    # Point directly to the local folder containing your weights and config
    local_model_path = "banulaperera/metano" 
    model = load_model_from_hf(local_model_path)

    print("Initializing Symbolic Scorer...")
    config = ModelConfig()
    scorer = SymbolicScorer(metals=config.metal_elements)

    # A sample coordination/organometallic InChI from your notebook
    test_inchi = "InChI=1/Fe.Na.H2O4S.H2O.H/c;;1-5(2,3)4;;/h;;(H2,1,2,3,4);1H2;/q;+1;;;-1"
    
    print(f"\nRunning prediction for InChI:\n{test_inchi}\n")
    
    out = predict_neurosymbolic(
        model=model,
        inchi=test_inchi,
        scorer=scorer,
        num_candidates=5,
        repair_num_candidates=5,
        max_repair_rounds=1
    )

    print("=== TEST RESULTS ===")
    print(f"Predicted IUPAC: {out['predicted_iupac']}")
    print(f"Hard Fail Triggered: {out['hard_fail']}")
    print(f"Combined Score: {out['combined_score']:.3f}")
    print(f"Symbolic Score: {out['symbolic_score']:.3f}")
    print(f"Neural Score: {out['neural_score']:.3f}")
    
    if out['reasons']:
        print(f"Penalty Reasons: {out['reasons']}")
        
    print("\nTop Candidates:")
    for cand in out["candidates"][1:]:
        print(f"  [{cand['combined']:.3f}] {cand['text']}")

if __name__ == "__main__":
    main()