WOLFRAM

Wolfram Language & System Documentation Center

MoleculeProperty[pname]

represents a property identified by pname for use in MoleculeValue.

MoleculeProperty[{pname,item}]

represents a property that applies to item within a molecule.

Details
Details and Options Details and Options
Examples  
Basic Examples  
See Also
Related Guides
History
Cite this Page

MoleculeProperty

MoleculeProperty[pname]

represents a property identified by pname for use in MoleculeValue.

MoleculeProperty[{pname,item}]

represents a property that applies to item within a molecule.

Details

Examples

Basic Examples  (4)

Query for the computed coordinates of a molecule:

Wolfram Language code: m = Molecule["adenosine"]; MoleculeValue[m, MoleculeProperty["AtomCoordinates"]]

MoleculeProperty can also act as an operator on molecules:

Wolfram Language code: MoleculeProperty["SMILES"] /@ {Molecule["adenosine"], Molecule["water"]}

Sort a list of molecules by a particular property:

Wolfram Language code: SortBy[Molecule /@ IconizedObject[«list of SMILES strings»], MoleculeProperty["MolecularMass"]]//Short

Find the atomic mass for the seventh atom in a molecule:

Wolfram Language code: MoleculeProperty[{"AtomicMass", 7}][Molecule[{"N", "C", "N", "C", "N", "C", "N", "C", "N", "C", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], ... , Bond[{8, 9}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{10, 2}, "Aromatic"], Bond[{10, 6}, "Aromatic"], Bond[{1, 11}, "Single"], Bond[{1, 12}, "Single"], Bond[{4, 13}, "Single"], Bond[{8, 14}, "Single"], Bond[{9, 15}, "Single"]}, {}]]

Get the partial charge for the seventh, eighth and ninth atoms:

Wolfram Language code: MoleculeProperty[{"GasteigerPartialCharge", {7, 8, 9}}][Molecule[{"N", "C", "N", "C", "N", "C", "N", "C", "N", "C", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], ... , Bond[{8, 9}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{10, 2}, "Aromatic"], Bond[{10, 6}, "Aromatic"], Bond[{1, 11}, "Single"], Bond[{1, 12}, "Single"], Bond[{4, 13}, "Single"], Bond[{8, 14}, "Single"], Bond[{9, 15}, "Single"]}, {}]]
Wolfram Research (2019), MoleculeProperty, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeProperty.html.

Text

Wolfram Research (2019), MoleculeProperty, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeProperty.html.

CMS

Wolfram Language. 2019. "MoleculeProperty." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeProperty.html.

APA

Wolfram Language. (2019). MoleculeProperty. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeProperty.html

BibTeX

@misc{reference.wolfram_2026_moleculeproperty, author="Wolfram Research", title="{MoleculeProperty}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeProperty.html}", note=[Accessed: 13-June-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculeproperty, organization={Wolfram Research}, title={MoleculeProperty}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeProperty.html}, note=[Accessed: 13-June-2026]}