Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
Wolfram Chemistry Functions
This package provides a wide range of capabilities for chemists, biochemists, and anyone else who works with molecular structures. With functions for substructure matching, molecule joining, and visualization, as well as dynamic controls and predicate functions, this package can help you explore and analyze molecules in new and powerful ways. Whether you're looking to identify rings, test for stereochemistry, or arrange molecule plots in a grid, the functions in this package can help you get the job done efficiently and accurately.
— 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
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
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
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