to.limits.rcdk: Convert formula to Rcdk limits
In RMassBank: Workflow to process tandem MS files and build MassBank records
Description
Usage
Arguments
Details
Value
Author(s)
See Also
Examples
View source: R/formulaCalculator.R
Description
Converts a molecular formula e.g. C15H20 into an upper limit appropriate for
use with Rcdk's generate.formula function's element
argument.
Usage
1
Arguments
formula
A molecular formula in string or list representation
("C6H6" or list(C=6,H=6)).
Details
This helper function is used to make the upper limits for
generate.formula when finding subformulas to match to a MS2
fragment peak.
Value
An array in the form c( c("C", "0", "12"), c("H", "0", "12"))
(for input of "C12H12").
Author(s)
Michael Stravs
See Also
Examples
1
2
3
#
to.limits.rcdk("C6H6")
to.limits.rcdk(add.formula("C6H12O6", "H"))
RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.
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.
Description Usage Arguments Details Value Author(s) See Also Examples
View source: R/formulaCalculator.R
Description
Converts a molecular formula e.g. C15H20 into an upper limit appropriate for
use with Rcdk's generate.formula function's element
argument.
Usage
1 |
Arguments
formula |
A molecular formula in string or list representation
( |
Details
This helper function is used to make the upper limits for
generate.formula when finding subformulas to match to a MS2
fragment peak.
Value
An array in the form c( c("C", "0", "12"), c("H", "0", "12"))
(for input of "C12H12").
Author(s)
Michael Stravs
See Also
Examples
1 2 3 | #
to.limits.rcdk("C6H6")
to.limits.rcdk(add.formula("C6H12O6", "H"))
|
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.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.