get.formula {rcdk}R Documentation

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

Author(s)

Miguel Rojas-Cherto (miguelrojasch@yahoo.es)

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

formula <- get.formula('NH4', charge = 1)
formula

[Package rcdk version 2.9.2 Index]