BondCount

BondCount[mol]

gives the number of bonds in the molecule mol.

BondCount[mol,patt]

gives the number of bonds in the molecule mol matching the bond pattern patt.

Details and Options

  • Possible forms for patt include:
  • "type"a bond with a specified bond type
    Bond[{a1,a2},"type"]a bond with atoms defined by ai
    MoleculePattern[…]a molecule pattern with one bond
    patt1|patt2|…a bond matching any of the patti
  • The ai may be an atom index or a pattern representing an atom.
  • With the default option setting IncludeHydrogensAll, all bonds will be counted by BondCount. Use the option value "ExplicitOnly" to exclude bonds to implicit hydrogen atoms.

Examples

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Basic Examples  (2)

Count the bonds in a molecule:

Count the number of double bonds:

Count the number of double bonds involving oxygen:

Count the number of cyclic bonds involving a nitrogen atom:

Options  (1)

IncludeHydrogens  (1)

BondCount will include all atoms by default:

Use IncludeHydrogensNone to exclude the hydrogens, which make up the majority of atoms:

This is equivalent to using a pattern excluding hydrogen atoms:

Possible Issues  (2)

Aromatic bonds are displayed visually as single or double bonds:

Asking for the number of "Double" bonds does not include aromatic bonds:

Convert the aromatic bonds to single/double using MoleculeModify before taking the count:

Because Molecule will try to fill valences with hydrogen atoms, hydrogen atoms will be included in the count even if they were not in the original molecule expression:

To exclude implicit hydrogen atoms, use:

Alternatively, to stop hydrogen atoms from appearing, use the Molecule option ValenceFillingNone:

The resulting molecule contains a single atom with unpaired electrons:

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

Text

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

CMS

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

APA

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

BibTeX

@misc{reference.wolfram_2024_bondcount, author="Wolfram Research", title="{BondCount}", year="2020", howpublished="\url{https://reference.wolfram.com/language/ref/BondCount.html}", note=[Accessed: 21-November-2024 ]}

BibLaTeX

@online{reference.wolfram_2024_bondcount, organization={Wolfram Research}, title={BondCount}, year={2020}, url={https://reference.wolfram.com/language/ref/BondCount.html}, note=[Accessed: 21-November-2024 ]}