Version Compatibility

Reference examples tested with: RDKit 2024.03+, pandas 2.2+

Before using code patterns, verify installed versions match. If versions differ:

• Python: pip show <package> then help(module.function) to check signatures

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.

ADMET Prediction

"Predict the drug-likeness and toxicity of my compounds" → Estimate ADMET properties (bioavailability, CYP inhibition, hERG liability, toxicity) for candidate molecules using the ADMETlab 3.0 API or RDKit PAINS/structural alert filters, producing a safety/drugability profile for lead prioritization.

• Python: ADMETlab 3.0 REST API via requests, FilterCatalog for PAINS (RDKit)

Predict absorption, distribution, metabolism, excretion, and toxicity properties.

ADMETlab 3.0 API

Goal: Predict ADMET properties for a batch of compounds using a web API.

Approach: Submit SMILES to the ADMETlab 3.0 REST endpoint and parse the returned JSON into a DataFrame of 119 endpoint predictions with uncertainty estimates.

ADMETlab 3.0 provides 119 endpoints with uncertainty estimates.

import requests
import pandas as pd

def predict_admet_batch(smiles_list, api_url='https://admetlab3.scbdd.com/api/predict'):
    '''
    Predict ADMET properties using ADMETlab 3.0 API.

    Note: SwissADME has NO API - it is web-only.
    '''
    payload = {
        'smiles': smiles_list
    }

    response = requests.post(api_url, json=payload)
    response.raise_for_status()

    return pd.DataFrame(response.json())

# Example usage
# smiles = ['CCO', 'c1ccccc1O', 'CC(=O)Oc1ccccc1C(=O)O']
# results = predict_admet_batch(smiles)

Key ADMET Endpoints