syba_test.py

from syba.syba import SybaClassifier

def SYBAscore(smiles_list):
    """
    Compute the average SYBA score for a list of SMILES strings.

    Parameters:
    - smiles_list (list of str): A list of SMILES strings representing molecules.

    Returns:
    - float: The average SYBA score for the list of molecules.
    """
    syba = SybaClassifier()
    syba.fitDefaultScore()
    scores = []

    for smiles in smiles_list:
        try:
            score = syba.predict(smi=smiles)
            scores.append(score)
        except Exception as e:
            print(f"Error processing SMILES '{smiles}': {e}")
            continue

    if scores:
        return sum(scores) / len(scores)
    else:
        return None  # Or handle empty list or all failed predictions as needed


syba = SybaClassifier()
syba.fitDefaultScore()
smi = "O=C(C)Oc1ccccc1C(=O)O"
print(syba.predict(smi))