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