to.limits.rcdk: Convert formula to Rcdk limits
In sneumann/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"))
sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.
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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.
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