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MoleculeSubstructureQ[ms]

returns True if ms is a valid MoleculeSubstructure and False otherwise.

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MoleculeSubstructureQ

MoleculeSubstructureQ[ms]

returns True if ms is a valid MoleculeSubstructure and False otherwise.

Details

  • Test if an expression is a valid molecule substructure.

Examples

Basic Examples  (2)

Test if a molecule substructure is valid:

Wolfram Language code: MoleculeSubstructureQ[MoleculeSubstructure[Molecule[{"C", "C", "C", "C", "N", "S", "O", "O", "C", "C", "C", "C", "C", "C", "S", "C", "N", "C", Atom["C", "HydrogenCount" -> 1], Atom["C", "HydrogenCount" -> 1], "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "O" ... reoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 36, "Direction" -> "Clockwise"]}}], {9, 10, 11, 12, 13, 14}, {9, 10, 11, 12, 13, 42}]]

Create a substructure expression and test its validity:

Wolfram Language code: MoleculeSubstructureQ[MoleculeSubstructure[Molecule["water"], {1, 2}]]

Invalid arguments lead to an invalid substructure expression:

Wolfram Language code: MoleculeSubstructureQ[MoleculeSubstructure[Molecule["water"], _]]
Wolfram Research (2026), MoleculeSubstructureQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html.

Text

Wolfram Research (2026), MoleculeSubstructureQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html.

CMS

Wolfram Language. 2026. "MoleculeSubstructureQ." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html.

APA

Wolfram Language. (2026). MoleculeSubstructureQ. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html

BibTeX

@misc{reference.wolfram_2026_moleculesubstructureq, author="Wolfram Research", title="{MoleculeSubstructureQ}", year="2026", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html}", note=[Accessed: 12-June-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculesubstructureq, organization={Wolfram Research}, title={MoleculeSubstructureQ}, year={2026}, url={https://reference.wolfram.com/language/ref/MoleculeSubstructureQ.html}, note=[Accessed: 12-June-2026]}