Molecules

Common molecule fragments including a variety of organic functional groups:

• alcohols
• aldehydes
• alkanes
• alkenes
• alkynes
• amides
• amines
• amino acids
• aromatics
• carbamides
• carbohydrates
• carboxylic acids
• coordination
• cyclic alkanes
• cyclic alkenes
• cyclic sugars
• ethers
• fatty acids
• fullerenes
• heteroaromatics
• ketones
• ligands
• macrocycles
• nitriles
• nucleobases
• steroids
• sulfoxides
• thiols

All molecules are made available the BSD license. Most are from the Blue Obelisk Chemical Structures set. Where possible, optimized geometries are made available using the Pitt Quantum Repository