my_metric.py

import moses
from moses import metrics
import pandas as pd

def _compute(self, list_of_generated_smiles):
    test_set = moses.get_dataset('test')
    preprocessed_smiles = [smile for smile in list_of_generated_smiles if moses.utils.canonicalize_smiles(smile)]

    results = metrics.get_all_metrics(preprocessed_smiles, test_set)

    return results