Compound-Filtering-Script

Example Usage

if name == "main": # Input: List of SMILES strings smiles_list = ["CCO", "CC(=O)O", "CC(C)O"] # Replace with your dataset

# Step 1: Lipinski Filtering
lipinski_results = lipinski_filter(smiles_list)
print("Lipinski's Rule of Five Filter Results:")
print(lipinski_results)

# Step 2: Advanced Filtering
advanced_results = advanced_filter(smiles_list)
print("Advanced Filtering Results:")
print(advanced_results)