MoleculeValue

MoleculeValue[molecule,property]

gives the value of the specified property for the given molecule.

MoleculeValue[{molecule1,molecule2,},property]

gives the list of values for the specified property for each of the moleculei.

MoleculeValue[molecule,{property1,property2,}]

gives the list of values of the propertyi for the specified molecule.

MoleculeValue[molecule,{property,item}]

gives the value of the specified property for item in molecule.

MoleculeValue[{molecule1,molecule2,},{property1,property2,}]

gives the list of values of the propertyi for each of the moleculei.

Details

  • molecule[property] is equivalent to MoleculeValue[molecule,property] when molecule is a valid molecule.
  • MoleculeValue["Properties"] returns all available properties.
  • When requesting a property value that depends on atomic coordinates, those coordinates will be computed automatically if not already present in the molecule. If no coordinates can be provided, a Missing value will be returned.
  • For properties referring to parts of a molecule, item can have the following forms:
  • indone atom index (1,2,)
    {ind1,ind2,}a list of atom indices
    {{ind1,ind2},}a list of lists of atom indices
    bndone bond (Bond[{ind1,ind2},type])
    {bnd1,bnd2,}a list of bonds
    Allall atoms or bonds
  • General molecule properties include:
  • "AtomCount"number of atoms in the molecule expression
    "AtomDiagramCoordinates"structure diagram coordinates
    "AtomList"list of atoms in the molecule expression
    "BondCount"number of bonds in the molecule expression
    "BondList"list of bonds in the molecule expression
    "ElementCounts"association <|"sym"->n,|> of atomic symbols and the corresponding number of atoms
    "ElementMassFraction"list {{"sym",n},} of atomic symbols and the corresponding mass fraction as a percentage
    "ElementTally"list {{"sym",n},} of atomic symbols and the corresponding number of atoms
    "MetaInformation"any metainformation contained in the molecule expression
    "MMFFEnergy"or "MMFFsEnergy"energy computed using the MMFF94 or MMFF94s force field
    "MolecularMass"molecular mass, using the average atomic mass for atoms with no specified mass number
    "MonoIsotopicMolecularMass"molecular mass, using the most abundant isotope for all atoms
    "PossibleStereocenters"list of atom indices for chiral atoms
    "StereochemistryElements"a list of associations detailing any defined local stereochemistry as defined by StereochemistryElements
    "TotalCharge"sum of all formal charges in the molecule
  • "AtomCount" will not include any implicit hydrogens in the count. For a full count including implicit atoms, use "FullAtomCount".
  • Properties denoting a molecule identifier include:
  • "InChI"international chemical identifier
    "InChIKey"international chemical identifier key
    "MolecularFormulaString"molecular formula string
    "MolecularFormula"molecular formula in display form
    "SMILES"canonicalized SMILES string
    {"SMILES",{id1,id2,}}SMILES string containing the specified atoms and rooted at the atom with index id1
  • {property,ind} will return a single property value for the atom with the specified index; use {property,{ind1,ind2,}} for a list of atoms.
  • Per-atom properties include:
  • "AromaticAtomQ"gives True if an atom is aromatic
    "AtomChirality"absolute atomic chirality; returns "R", "S" or "Undefined" for chiral atoms and None otherwise
    "AtomicMass"atomic mass
    "AtomicNumber"atomic number
    "AtomicSymbol"IUPAC atomic symbol
    "AtomIndex"atom index
    "CIPRank"atom rank using the CahnIngoldPrelog priority rules
    "CoordinationNumber"number of bonded atoms
    "Element"the corresponding "Element" entity
    "FormalCharge"formal charge
    "GasteigerPartialCharge"atomic charge using the Gasteiger charge model
    "GeometricStericEffectIndex"geometric steric index; requires atomic coordinates
    "HeavyAtomCoordinationNumber"number of bonds to heavy atoms
    "HydrogenCount"number of hydrogens bonded to the atom
    "ImplicitHydrogenCount"number of implict hydrogens bonded to the atom
    "Isotope"the corresponding "Isotope" entity
    "MassNumber"mass number; returns None if not specified
    "MMFFPartialCharge"atomic charge computed using the MMFF force field
    "MostAbundantMassNumber"mass number for the most abundant isotope
    "OrbitalHybridization"computed orbital hybridization
    "PiElectronCount"number of electrons
    "RingMemberQ"gives True if an atom is part of a ring
    "TopologicalStericEffectIndex"topological steric effect index
    "UnpairedElectronCount"number of unpaired electrons
    "UnsaturatedAtomQ"gives True if an atom is unsaturated
    "Valence"number of valence electrons
  • Properties referring to a bond within a molecule may be specified via {property,bnd} or {property,{bnd1,bnd2,}}, where bnd is a Bond object or a list of two bonded atom indices.
  • Per-bond properties include:
  • "BondIndex"position of a bond in the bond list for a molecule
    "BondLength"Euclidean distance between the given atoms
    "BondStereo"absolute bond stereo as determined using the CahnIngoldPrelog priority rules
    "BondType"bond type, e.g. "Single", "Double", etc.
    "ConjugatedBondQ"gives True if the bond is part of a conjugated system
  • For an atom or bond property, property is equivalent to {property,All}.
  • Molecular graph properties include:
  • "AdjacencyMatrix"sparse matrix representation of chemical bonding between atomic centers
    "BondWeightedAdjacencyMatrix"bond-weighted adjacency matrix
    "GraphDistanceMatrix"graph distance matrix
    "SmallestSetOfSmallestRings"atom indices for the smallest set of smallest rings
  • Properties that depend on molecule geometry include:
  • "AtomCoordinates"list of Cartesian atomic coordinates
    {"BondAngle",{id1,id1,id3}}the planar angle formed by the three atoms with specified indices
    "CenterOfMass"center of mass
    {"CenterOfMass",{id1,id2,}}center of mass including only the listed atoms
    "CoulombMatrix"Coulomb matrix, with elements and Z_i Z_j/TemplateBox[{{{R, _, i}, -, {R, _, j}}}, Abs] where and are the nuclear charges and positions
    "DistanceMatrix"matrix of Euclidean distances between atom centers
    {"InteratomicDistance",{id1,id2}}Euclidean distance between atoms with the given indices
    {"OutOfPlaneAngle",{id1,id2,id3,id4}}Wilson angle between the plane containing atoms id1, id2 and id3 and the bond containing atoms id2 and id4
    "PrincipalAxes"principal axes, eigenvectors of the molecule's inertia tensor
    "PrincipalMoments"principal moments of inertia
    {"TorsionAngle",{id1,id2,id3,id4}}torsion angle between the plane containing atoms id1, id2 and id3 and the plane containing atoms id2, id3 and id4
  • Geometric properties "BondAngle", "InteratomicDistance", "OutOfPlaneAngle" and "TorsionAngle" may also take a list of lists of atom indices, in which case a list of values is returned.
  • Properties pertaining to molecular symmetry include:
  • "PointGroupDisplay"Schoenflies notation for the molecular point group in display form
    "PointGroupString"molecular point group as a string
    "SymmetryElements"a list of the symmetry elements including rotation axes, planes of symmetry and inversion centers
    "SymmetryEquivalentAtoms"symmetrically equivalent atoms
  • {"PointGroup",{id1,id2,}} can be used to describe the symmetry of a subset of atoms within a molecule.
  • A number of topological descriptors are available, including:
  • "AliphaticCarbocycleCount"aliphatic carbocycle count
    "AliphaticHeterocycleCount"aliphatic heterocycle count
    "AliphaticRingCount"aliphatic ring count
    "AmideBondCount"amide bond count
    "AromaticCarbocycleCount"aromatic carbocycle count
    "AromaticHeterocycleCount"aromatic heterocycle count
    "AromaticMoleculeQ"returns True if the molecule contains aromatic bonds
    "AromaticRingCount"aromatic ring count
    "Autocorrelation2D"2D autocorrelation
    "BridgeheadAtomCount"bridgehead atom count
    "Chi0n"-"Chi4n"Kier and Hall connectivity indices
    "Chi0v"-"Chi4v"Kier and Hall valence connectivity indices
    "CrippenClogP"Crippen calculated log P
    "CrippenMR"Crippen molar refactivity
    "FractionCarbonSP3"fraction of carbon atoms with hybridization
    "HBondAcceptorCount"hydrogen-bond acceptor count
    "HBondDonorCount"hydrogen-bond donor count
    "HeteroatomCount"heteroatom count
    "HeterocycleCount"heterocycle count
    "Kappa1"-"Kappa3"kappa shape indices
    "KierHallAlphaShape"Kier and Hall modified shape index
    "LabuteApproximateSurfaceArea"Labute approximate surface area
    "LipinskiHBondAcceptorCount"Lipinski H-bond acceptor count
    "LipinskiHBondDonorCount"Lipinski H-bond donor count
    "MolecularQuantumNumbers"molecular quantum numbers
    "PEOEVSA"partial equalization of orbital electronegativity van der Waals surface area
    "RingCount"ring count
    "RotatableBondCount"rotatable bond count
    "SaturatedCarbocycleCount"saturated carbocycle count
    "SaturatedHeterocycleCount"saturated heterocycle count
    "SaturatedRingCount"saturated ring count
    "SlogPVSA"Crippen log P van der Waals surface area
    "SMRVSA"Crippen molar refractivity van der Waals surface area
    "SpiroAtomCount"spiro atom count
    "StereocenterCount"the number of possible stereocenters
    "TopologicalPolarSurfaceArea"topological polar surface area
    "UnspecifiedStereocenterCount"unspecified stereocenter count
  • Geometric molecular descriptors, which depend on the atomic coordinates, include:
  • "Asphericity"asphericity, defined by where are the moments of the gyration tensor
    "Eccentricity"eccentricity, defined by where are the moments of the inertia tensor
    "GETAWAY"geometry, topology and atom-weights assembly descriptors
    "InertialShapeFactor"inertial shape factor, defined as
    "MORSE"3Dmolecule representation of structures based on electron diffraction
    "NormalizedPrincipalMomentRatios"first normalized principal moments ratio, {,}
    "PlaneOfBestFitDistance"average distance from heavy atoms to the plane of best fit
    "RadiusOfGyration"radius of gyration,
    "RDF"radial distribution function descriptors
    "SpherosityIndex"spherosity index, defined as
    "WHIM"weighted holistic invariant molecular descriptors
  • The following modifiers can be used in MoleculeValue[molecule,property,"modifier"]:
  • "PropertyAssociation"an association of properties and property values
    "Dataset"a dataset where the rows are associations of properties and property values
    "MoleculePropertyAssociation"an association in which the specified molecules are keys, and values are a nested association of properties and property values
  • When applicable, MoleculeValue[ MoleculeProperty[property],"MetaInformation"] will provide a dataset of available information, such as a citation.

Examples

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Basic Examples  (4)

Get a single property value:

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Get multiple property values for one molecule:

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Use a third argument qualifier to change the form of the results:

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Get property values for atoms within a molecule:

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Omit the index list to get the values for all atoms:

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Get property values for bonds within a molecule:

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Specify the bonds as two-element lists instead:

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Scope  (6)

Neat Examples  (1)

Introduced in 2019
(12.0)