Molecular Structure and Computation

Mathematica 12: Molecular Structure and Computation

New in Version 12, the Molecule function symbolically represents chemical species as fully computable, first-class members of the Wolfram Language. New functions allow users to create, analyze and modify chemical species. Molecular structure visualization is possible in both two and three dimensions with MoleculePlot and MoleculePlot3D. Support for a wide range of properties, such as stereochemistry, symmetry elements, molecular graphs and force-field energies, facilitates problem solving across all chemical disciplines.

Mathematica 12: Molecular Structure and Computation
  • 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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