Wolfram Function Repository

The Wolfram|Alpha Chemistry Team
Instant-use add-on chemistry functions for the Wolfram Language.
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Name
Description
AcentricFactor
Estimate the acentric factor of a substance
AlkaneIsomers
Generate all alkanes with a given number of carbon atoms
AlkaneName
Generate the name of the straight-chain alkane with the specified number of carbon atoms
AtomicNumber
Find the atomic number for a given element
BalabanJ
Compute the Balaban J index of an undirected graph or a molecule
BioMoleculeFluctuationPlot3D
Show the fluctuations of residues in a biomolecule
BioMoleculeResidueFluctuations
Calculate the fluctuations of residues in a biomolecule
BioSequenceMoleculePlot
Visualize a biomolecular sequence with highlighted residues
BioSequenceMoleculePlot3D
Visualize a biomolecular sequence in 3D with highlighted residues
CharacterProteinPlot3D
Visualize English letters with 3D protein structures
ChemicalElementComposition
Compute the elemental composition of a chemical entity
ChemicalNameToSMILES
Convert a chemical name into a SMILES identifier string
ClusteringCoefficientsByDegree
Collect the clustering coefficients of a graph by vertex degree
CommonChemistryLookup
Look up a substance's CAS Registry Number in the CAS Common Chemistry database
CommonChemistrySearch
Search the CAS Common Chemistry database for a substance
CoordinationMoleculeStereochemistry
Determine the configuration of stereoisomers
ElementaryReactionType
Determine the elementary reaction type for a chemical reaction
ElementDesignator
Obtain the International Union of Pure and Applied Chemistry (IUPAC) temporary designators for new elements
ExtractPlotImageData
Extract data from a plot image
FromAtomicNumber
Find the element for a given atomic number
HumanProteinInteractionNetwork
Generate a graph of a specific portion of the human protein-protein interaction network for a gene
InvertAtom
Invert the geometry of selected atoms in a molecule
IUPACName
Find the systematic IUPAC name for a molecule
JobackEstimate
Estimate physical properties of chemicals using Joback fragmentation
LewisSymbol
Build the Lewis electron-dot symbol for an atom
LimitingIngredient
Find the limiting ingredient in something similar to a chemical reaction
MACCSKeys
Compute the 166-bit MACCS (Molecular ACCess System) key
MolecularComplexity
Compute the molecular complexity of a given molecule
MolecularGraphAutocorrelation
Compute molecular graph autocorrelation vectors, convolved over atomic properties
MoleculeBuriedResiduesIndex
Approximate the surface area of a molecule
MoleculeFingerprintSimilarity
Measure the similarity between two molecules
MoleculeManipulate3D
Interactively change bond lengths, bond angles and torsion angles
MoleculeNeutralize
Neutralize the ionic form of a molecule provided as a Molecule, SMILES or InChI string
MoleculePrincipalMomentPlot
Visualize the distribution of molecule shapes in a 2D scatter plot
MoleculeRingPattern
Provide a molecule pattern for a ring of a given size or composition
MoleculeSymmetryPlot3D
Show a molecule in 3D together with its symmetry elements
MoleculeValuePlot
Get a molecule plot with atoms or bonds colored according to property values
MoleculeValuePlot3D
Get a 3D molecule plot with atoms or bonds colored according to property values
MoleculeView
View the two-dimensional and three-dimensional plots of a molecule side by side
NucleotideStaveDiagram
Generate the stave diagram corresponding to a nucleotide sequence
PDBImport
Import protein data in the Protein Data Bank (PDB) format
PeptideName
Construct the semisystematic name of a peptide from its amino acid sequence
PointGroupSymbol
Compute the point group symmetry symbol of a molecule or a polyhedron
ProteinImageString
Visualize text with letters represented by protein structures
PubChemSimilaritySearch
Search the PubChem database for similar compounds
RandomSmilesString
Get a random SMILES string for a molecule
ReactionData
Get data on a chemical reaction
ReactionGrid
Format a two-dimensional grid with a chemical reaction as the column headings
ReactionMolecularity
Compute the number of reactants involved in a balanced chemical reaction
RingMoleculeQ
Determine if a molecule has rings
RotateBonds3D
Interactively manipulate the conformation of a flexible molecule and paste results along the way
SchultzMTI
Compute the Schultz molecular topological index of an undirected graph or a molecule
SelectAtoms3D
Interactively select atom indices from a 3D molecule plot
SequenceOverlapFraction
Compute the overlap fraction between two strings or biosequences
SignificantDigits
Determine the number of significant digits in a number
SmilesPlot
Visualize a SMILES string together with the molecule it represents
SmilesString
Get a SMILES string for a molecule
SzegedIndex
Compute the Szeged index of an undirected graph or a molecule
ValidCASNumberQ
Check for a valid Chemical Abstracts Service (CAS) Registry Number
VertexDegreeRelativeFrequencies
Relative frequencies of VertexDegree in a graph
VertexSizeScaledGraph
Visualize a graph with scaled vertex size based on custom graph-related measures
VitaminData
Get information about vitamins and vitamers as well as nutritional information of foods
WaterOpticalConstants
Obtain optical constants of water valid from ultraviolet to microwave range
WienerIndex
Compute the Wiener index of a graph
XuIndex
Compute the Xu index of an undirected graph or a molecule
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Last updated: 5/23/25