WOLFRAM

MoleculeContainsQ[molecule,patt]

returns True if patt is a substructure of molecule, and False otherwise.

represents an operator form of MoleculeContainsQ that can be applied to a molecule.

Details and Options

  • patt should be one of the following forms:
  • MoleculePattern[]a valid molecule pattern
    Atom[]a pattern for a single atom
    Bond[{a1,a2}]a bond between atoms with specified patterns

Examples

Basic Examples  (4)Summary of the most common use cases

Test for the presence of oxygen atoms:

Out[1]=1

Check for sulfur atoms:

Out[2]=2

Select molecules with a carboxylic acid group:

Out[1]=1

Test for the presence of carbon-sulfur bonds in a molecule:

Out[1]=1

The bond order can be specified or not:

Out[2]=2
Out[3]=3

Test if a molecule has rings:

Out[1]=1
Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.
Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

Text

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

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

CMS

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

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

APA

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

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

BibTeX

@misc{reference.wolfram_2025_moleculecontainsq, author="Wolfram Research", title="{MoleculeContainsQ}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}", note=[Accessed: 06-June-2025 ]}

@misc{reference.wolfram_2025_moleculecontainsq, author="Wolfram Research", title="{MoleculeContainsQ}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}", note=[Accessed: 06-June-2025 ]}

BibLaTeX

@online{reference.wolfram_2025_moleculecontainsq, organization={Wolfram Research}, title={MoleculeContainsQ}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}, note=[Accessed: 06-June-2025 ]}

@online{reference.wolfram_2025_moleculecontainsq, organization={Wolfram Research}, title={MoleculeContainsQ}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}, note=[Accessed: 06-June-2025 ]}