Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
Wolfram Chemistry Functions
— find all atoms and bonds that match a pattern
— join multiple molecules together
— remove parts of a molecule
— remove all substituents and get the core ring-system from a molecule
— choose a random molecule from a predefined list
— generate a molecule pattern for a ring
— find the empirical formula from a list of mass inputs
— read data from a varriety of quantum chemistry programs
Visualization
— generate a 2D diagram showing the electrons in an atom
— display a SMILES string with interactive mouseover elements
— show the periodic table of elements
— show and rotate a molecule together its mirror image
— interactively change bond lengths, bond angles, and torsion angles
Dynamic controls
— dynamically choose atom indices from a molecule plot
— choose atoms from a 3D molecule plot
— interactively draw a molecule in your notebook
Predicate Functions
— test whether a molecule has rings
— test whether a molecule has only carbon and hydrogen
— test whether a molecule has specified coordinates
— test whether a molecule has no atoms
Isomer Tests
— two molecules with the same formula but different structure
— two molecules with the same connectivity but different spatial arrangements
— mirror-image stereoisomers
— stereoisomers which are not enantiomers
— stereoisomers with different configurations at one stereocenter
""