get.formula {rcdk} | R Documentation |
This function returns a formula object containing mass, string character and isotopes when is given a character/string formula.
get.formula(mf, charge=0)
mf |
A string containing the formula of the molecular formula of chemical object. |
charge |
The charge of the molecular formula. |
Objects of class cdkFormula
, from the IMolecularFormula
package
Miguel Rojas-Cherto (miguelrojasch@yahoo.es)
A parallel effort to expand the Chemistry Development Kit: http://cdk.sourceforge.net
set.charge.formula
,
get.isotopes.pattern
,
isvalid.formula
,
generate.formula
formula <- get.formula('NH4', charge = 1) formula