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MoleculeFreeQ[molecule,patt]

returns True if patt is not a substructure of molecule, and False otherwise.

MoleculeFreeQ[patt]

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

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MoleculeFreeQ

MoleculeFreeQ[molecule,patt]

returns True if patt is not a substructure of molecule, and False otherwise.

MoleculeFreeQ[patt]

represents an operator form of MoleculeFreeQ 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)

Water has oxygen:

Wolfram Language code: MoleculeFreeQ[Molecule["water"], Atom["O"]]

But water does not have sulfur:

Wolfram Language code: MoleculeFreeQ[Molecule["water"], Atom["S"]]

Select molecules without a carboxylic acid group:

Wolfram Language code: Select[{Molecule[{"C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Aromatic"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 1}, "Aromatic"], Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Single"]}, {}], Molecule[{"O", "C", "C", "C", "C", "C", "C", "H", "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[{7, 2}, "Aromatic"], Bond[{1, 8}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 13}, "Single"]}, {}], Molecule[{"O", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 8}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 4}, "Aromatic"], Bond[{3, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 13}, "Single"], Bond[{8, 14}, "Single"], Bond[{9, 15}, "Single"]}, {}]}, MoleculeFreeQ[MoleculePattern["[C](=[O])[OH]"]]]

Benzene does not have explicit double bonds:

Wolfram Language code: MoleculeFreeQ[Molecule["benzene"], Bond[_, "Double"]]

The "Kekulized" form of benzene, on the other hand, contains double bonds in its representation:

Wolfram Language code: MoleculeFreeQ[Molecule["benzene", IncludeAromaticBonds -> False], Bond[_, "Double"]]

Use as an operator form:

Wolfram Language code: MoleculeFreeQ["O"] /@ {Molecule["propane"], Molecule["water"]}
Wolfram Research (2021), MoleculeFreeQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeFreeQ.html.

Text

Wolfram Research (2021), MoleculeFreeQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeFreeQ.html.

CMS

Wolfram Language. 2021. "MoleculeFreeQ." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeFreeQ.html.

APA

Wolfram Language. (2021). MoleculeFreeQ. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeFreeQ.html

BibTeX

@misc{reference.wolfram_2026_moleculefreeq, author="Wolfram Research", title="{MoleculeFreeQ}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeFreeQ.html}", note=[Accessed: 13-June-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculefreeq, organization={Wolfram Research}, title={MoleculeFreeQ}, year={2021}, url={https://reference.wolfram.com/language/ref/MoleculeFreeQ.html}, note=[Accessed: 13-June-2026]}