is.valid.formula: Check validity of formula
In RMassBank: Workflow to process tandem MS files and build MassBank records
Description
Usage
Arguments
Details
Author(s)
See Also
Examples
View source: R/formulaCalculator.R
Description
Checks whether the formula is chemically valid, i.e. has no zero-count or
negative-count elements.
Usage
1
Arguments
formula
A molecular formula in string or list representation
("C6H6" or list(C=6,H=6)).
Details
The check is only meant to identify formulas which have negative elements,
which can arise from the subtraction of adducts. It is not a
high-level formula "validity" check like e.g. the Rcdk function
isvalid.formula which uses the nitrogen rule or a DBE rule.
Author(s)
Michael Stravs
See Also
list.to.formula, add.formula,
order.formula
Examples
1
2
3
4
#
is.valid.formula(list(C=0,H=1,Br=2))
is.valid.formula("CH2Cl")
is.valid.formula("C0H2")
RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.
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Description Usage Arguments Details Author(s) See Also Examples
View source: R/formulaCalculator.R
Description
Checks whether the formula is chemically valid, i.e. has no zero-count or negative-count elements.
Usage
1 |
Arguments
formula |
A molecular formula in string or list representation
( |
Details
The check is only meant to identify formulas which have negative elements,
which can arise from the subtraction of adducts. It is not a
high-level formula "validity" check like e.g. the Rcdk function
isvalid.formula which uses the nitrogen rule or a DBE rule.
Author(s)
Michael Stravs
See Also
list.to.formula, add.formula,
order.formula
Examples
1 2 3 4 | #
is.valid.formula(list(C=0,H=1,Br=2))
is.valid.formula("CH2Cl")
is.valid.formula("C0H2")
|
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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