RDKit Cheminformatics Best Practice Molecular I/O 1. Create molecules from SMILES: 2. Always check for None: returns None on invalid input 3. Convert to canonical SMILES: 4. Read SDF files: 5. Read SMILES files: 6. Write molecules: Molecular Descriptors 1. Molecular weight: 2. LogP (lipophilicity): 3. TPSA (polar surface area): 4. H-bond donors/acceptors: , 5. Rotatable bonds: 6. Lipinski Rule of 5: MW <= 500, LogP <= 5, HBD <= 5, HBA <= 10 Fingerprints and Similarity 1. Morgan (circular) fingerprints: 2. RDKit fingerprints: 3. MACCS keys: 4. Tanimoto similarity: 5. Use radius=2 (ECFP4 equiva…