isvalid.formula {rcdk} | R Documentation |
This function validates a cdkFormula
object. At the moment
is using the nitrogen Rule and RDBE Rule.
isvalid.formula(formula, rule = c("nitrogen","RDBE"))
formula |
A cdkFormula object. |
rule |
The rules to be applied: nitrogen and RDBE. |
Objects of class MolecularFormulaChecker, from the IMolecularFormula
package
Miguel Rojas-Cherto (miguelrojasch@yahoo.es)
A parallel effort to expand the Chemistry Development Kit: http://cdk.sourceforge.net
get.formula
,
set.charge.formula
,
get.isotopes.pattern
,
generate.formula
formula <- get.formula('NH4', charge = 0) isvalid.formula(formula, rule = c("nitrogen","RDBE"))