rcdk (version 3.1.8.1)

generate.formula: Generate a cdkFormula object.

Description

This function generate a list of cdkFormula objects given a mass.

Usage

generate.formula(mass, window=0.01, elements=list(c("C",0,50),c("H",0,50),c("N",0,50),c("O",0,50),c("S",0,50)), validation=FALSE, charge=0.0)

Arguments

mass

The mass value from which to be generate the formulas.

window

The window accuracy in the same units as mass.

elements

Elements to take into account.

validation

TRUE, if the method should only generate valid formulas. If FALSE, nonsensical formulae my be generated which must be filtered out by the user

charge

The charge value of the formula.

Value

• Objects of class MassToFormulaTool, from the IMolecularFormula package

See Also

get.formula, set.charge.formula, get.isotopes.pattern, isvalid.formula

Examples

mfSet <- generate.formula(18.03383,charge=1,elements=list(c("C",0,50),c("H",0,50),c("N",0,50)))
for (i in mfSet) {
  print(i)
}