import requests

def smiles_to_drug_name(smiles): try: # PubChem API endpoint for converting SMILES to CID (Compound ID) cid_url = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/{}/cids/TXT".format(smiles) response = requests.get(cid_url) if response.status_code != 200: return f"Failed to get CID for SMILES: {smiles}. HTTP Status Code: {response.status_code}"

    # Get the CID from the response

cids = response.text.strip() if not cids: return f"No CID found for SMILES: {smiles}"

cid = cids.split('\n')[0]

    # Use the CID to get the compound information

name_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/{cid}/property/PreferredName/TXT" response = requests.get(name_url)

if response.status_code != 200: return f"Failed to get drug name for CID: {cid}. HTTP Status Code: {response.status_code}"

    # Get the drug name from the response

drug_name = response.text.strip() return drug_name

except Exception as e: return f"Error processing SMILES {smiles}: {str(e)}"

def process_smiles_file(file_path): results = [] with open(file_path, 'r') as file: for line in file: smiles = line.strip() drug_name = smiles_to_drug_name(smiles) results.append(f"{smiles}: {drug_name}") return results

def save_results_to_file(results, output_file_path): with open(output_file_path, 'w') as file: for result in results: file.write(result + '\n')

if name == "main": input_file_path = '/home/akaz/Desktop/drug.txt' # Replace with the actual path to your input file output_file_path = '/home/akaz/Desktop/drug_names.txt' # Replace with the desired path for the output file

# Process the SMILES file and get the results
results = process_smiles_file(input_file_path)

# Save results to a text file
save_results_to_file(results, output_file_path)

print(f"Results saved to {output_file_path}")# Drugandtarget