Wolfram Language

  • Create molecules from chemical names, "Chemical" entities or SMILES or InChI strings.»
  • Create molecules with defined stereochemistry.»
  • Manipulate structures by adding or removing atoms and bonds, changing stereochemistry and replacing entire substructures.»
  • Create annotated 2D structure diagrams.»
  • Generate molecular coordinates and create multiple 3D visualizations.»
  • Symbolically represent complex substructures and functional groups.»
  • Perform substructure searches.»
  • Compute topological and geometric descriptors.»
  • Generate graphs for chemical species.»
  • Optimize molecules and compute energies using the MMFF94 model.»

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