FindIsomers

FindIsomers[chem]

returns a list of molecules with the same chemical formula as chem.

FindIsomers[chem,form]

finds isomers of chem and returns them in the given form.

Details

  • Isomers are molecules with the same chemical formula but different structures. For example, cyclohexane and hex-2-ene both have the formula C6H12:
  • Possible forms for chem include:
  • ChemicalFormula[…]a chemical formula
    Molecule[…]a molecule
    Entity["Chemical",…]a chemical entity
    BioSequence[…]a biomolecular sequence
  • FindIsomers draws on several sources, including the Wolfram Knowledgebase and external services such as "PubChem". Only those molecules that have entries in these databases will be returned.
  • If no result is found, FindIsomers will return an empty list.
  • form should be one of the following:
  • "Molecule"a list of molecules
    "Entity"entities of the type "Chemical"
    "PubChemCompoundID"a list of ExternalIdentifier objects
    "SMILES"a list of SMILES strings

Examples

open allclose all

Basic Examples  (2)

Find the isomers of pentane:

Look up their names:

Find isomers given a chemical formula:

Applications  (1)

Find isomers of caffeine that have an aromatic bond between oxygen and nitrogen:

Take five random isomers from this list and find their maximum common substructure:

View the molecules in 3D, highlighting the common substructure:

Align the molecules in 3D:

Possible Issues  (1)

Some chemical formulas will not have any entry in the sources queried by FindIsomers:

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

Text

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

CMS

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

APA

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

BibTeX

@misc{reference.wolfram_2024_findisomers, author="Wolfram Research", title="{FindIsomers}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/FindIsomers.html}", note=[Accessed: 18-November-2024 ]}

BibLaTeX

@online{reference.wolfram_2024_findisomers, organization={Wolfram Research}, title={FindIsomers}, year={2021}, url={https://reference.wolfram.com/language/ref/FindIsomers.html}, note=[Accessed: 18-November-2024 ]}