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. 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. » Related Examples Computing with Molecules » Visualizing Molecules » Molecule Patterns » Substructure Matching » Parsing Chemical Names » Molecules from SMILES Strings » Modifying Molecules » Substructure Replacement » Generating Atomic Coordinates » Analyzing Internal Coordinates » Molecular Shape Analysis » Torsional Potential Energy Surface of Butane »
