rcdk (version 3.4.7.1)

get.formula: Get the formula object from a formula character.

Description

This function returns a formula object containing mass, string character and isotopes when is given a character/string formula.

Usage

get.formula(mf, charge=0)

Arguments

mf

A string containing the formula of the molecular formula of chemical object.

charge

The charge of the molecular formula.

Value

Objects of class cdkFormula, from the IMolecularFormula package

References

A parallel effort to expand the Chemistry Development Kit: http://cdk.sourceforge.net

See Also

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

Examples

# NOT RUN {
formula <- get.formula('NH4', charge = 1)
formula
# }