RDKit Chemistry

Molecular chemistry operations using RDKit.

When to Use

• Molecular structures, SMILES parsing, or validation
• Molecular properties (MW, logP, TPSA, HBD/HBA)
• Substructure searching or molecular filtering
• Fingerprints (Morgan, MACCS) and similarity calculations
• 2D depiction or molecular image generation

When NOT to Use

• Reaction databases or retrosynthesis planning
• Wet lab protocols or experimental procedures
• Protein structure analysis (use biopython-bio)
• Quantum chemistry or DFT calculations