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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