mordred-descriptor/mordred

from multiprocessing import freeze_support

from rdkit import Chem

from mordred import Calculator, descriptors

if __name__ == "__main__":
    freeze_support()

    mols = [
        Chem.MolFromSmiles("c1ccccc1"),
        Chem.MolFromSmiles("c1ccccc1Cl"),
        Chem.MolFromSmiles("c1ccccc1C"),
    ]

    # Create Calculator
    calc = Calculator(descriptors)

    # map method calculate multiple molecules (return generator)
    print(list(calc.map(mols)))

    # pandas method calculate multiple molecules (return pandas DataFrame)
    print(calc.pandas(mols))