IncludeHydrogens

IncludeHydrogens

is an option that specifies whether hydrogen atoms should be explicitly included in the results.

Details

  • IncludeHydrogens is an option for such functions as AtomCount, AtomList and MoleculeValue.
  • Typical settings for IncludeHydrogens are:
  • Allinclude all hydrogen atoms in the result
    Noneexclude all hydrogen atoms
    "ExplicitOnly"exclude any implicit hydrogen atoms
  • AtomCount and related functions will include any implicit hydrogen atoms in the result with the default setting of IncludeHydrogensAll. Use IncludeHydrogens"ExplicitOnly" to ignore implicit hydrogens.
  • MoleculePlot has a default setting of IncludeHydrogensAutomatic and will omit most hydrogen atoms attached to carbon atoms.

Examples

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Basic Examples  (3)

Create a molecule from an entity:

One molecule of glucose contains 24 atoms:

Exclude the hydrogen atoms to get the heavy-atom count:

Create a molecule representing ethanol only listing heavy atoms:

AtomList will return the hydrogen atoms, even those not explicitly listed in the expression:

Use IncludeHydrogens"ExplicitOnly" to exclude implicit hydrogens:

Molecule properties will include hydrogen atoms in the result by default:

Use the IncludeHydrogens option to exclude hydrogen atoms:

Possible Issues  (1)

IncludeHydrogens does not prevent Molecule from filling open valences with hydrogen atoms:

Use ValenceFilling to control the addition of hydrogen atoms:

Wolfram Research (2019), IncludeHydrogens, Wolfram Language function, https://reference.wolfram.com/language/ref/IncludeHydrogens.html (updated 2020).

Text

Wolfram Research (2019), IncludeHydrogens, Wolfram Language function, https://reference.wolfram.com/language/ref/IncludeHydrogens.html (updated 2020).

BibTeX

@misc{reference.wolfram_2021_includehydrogens, author="Wolfram Research", title="{IncludeHydrogens}", year="2020", howpublished="\url{https://reference.wolfram.com/language/ref/IncludeHydrogens.html}", note=[Accessed: 24-September-2021 ]}

BibLaTeX

@online{reference.wolfram_2021_includehydrogens, organization={Wolfram Research}, title={IncludeHydrogens}, year={2020}, url={https://reference.wolfram.com/language/ref/IncludeHydrogens.html}, note=[Accessed: 24-September-2021 ]}

CMS

Wolfram Language. 2019. "IncludeHydrogens." Wolfram Language & System Documentation Center. Wolfram Research. Last Modified 2020. https://reference.wolfram.com/language/ref/IncludeHydrogens.html.

APA

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