mz_atomize: Parse a molecular formula into element and count
In wmoldham/mzrtools: Make Molecular Formulas Useful for Mass Spectrometry Applications
Description
Usage
Arguments
Value
Examples
Description
mz_atomize separates a molecular formula into element and count,
returning a named vector of element counts.
Usage
1
mz_atomize(molecule)
Arguments
molecule
A string containing a molecular formula (e.g., "C2H7NO3S").
Structural formulas containing parentheses are not acceptable. Charges
may be included, but the charge count should follow the sign (e.g.,
"C10H16N5O13P3-3").
Value
A vector of counts named by element.
Examples
1
2
3
mz_atomize("C5H8O5-")
mz_atomize("C2H7NO3S")
mz_atomize("C10H16N5O13P3-3")
wmoldham/mzrtools documentation built on Oct. 26, 2020, 2:40 p.m.
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Description Usage Arguments Value Examples
Description
mz_atomize separates a molecular formula into element and count,
returning a named vector of element counts.
Usage
1 | mz_atomize(molecule)
|
Arguments
molecule |
A string containing a molecular formula (e.g., "C2H7NO3S"). Structural formulas containing parentheses are not acceptable. Charges may be included, but the charge count should follow the sign (e.g., "C10H16N5O13P3-3"). |
Value
A vector of counts named by element.
Examples
1 2 3 | mz_atomize("C5H8O5-")
mz_atomize("C2H7NO3S")
mz_atomize("C10H16N5O13P3-3")
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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