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:

But water does not have sulfur:

Select molecules without a carboxylic acid group:

Benzene does not have explicit double bonds:

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

Use as an operator form:

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_2024_moleculefreeq, author="Wolfram Research", title="{MoleculeFreeQ}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeFreeQ.html}", note=[Accessed: 21-December-2024 ]}

BibLaTeX

@online{reference.wolfram_2024_moleculefreeq, organization={Wolfram Research}, title={MoleculeFreeQ}, year={2021}, url={https://reference.wolfram.com/language/ref/MoleculeFreeQ.html}, note=[Accessed: 21-December-2024 ]}