query_chembl

from chembl_webresource_client.new_client import new_client
import pandas as pd

smiles_list = ['Cc1ccccc1', 'CC(C)NCC(O)COc1ccc(NC(=O)c2ccccc2)cc1']

# Initialize ChEMBL API client
client = new_client()

# Initialize an empty list to store the results
results = []

# Loop through the SMILES list and query ChEMBL for each compound
for smiles in smiles_list:
    try:
        molecule = client.molecule.filter(smiles=smiles).only(['molecule_chembl_id', 'pref_name']).first()
        result = {'SMILES': smiles, 'ChEMBL_ID': molecule.molecule_chembl_id, 'Name': molecule.pref_name}
        results.append(result)
    except AttributeError:
        result = {'SMILES': smiles, 'ChEMBL_ID': None, 'Name': None}
        results.append(result)

# Convert the results list to a pandas DataFrame and save it to a CSV file
df = pd.DataFrame(results)
df.to_csv('results.csv', index=False)

# Print the results to the console
print(df)