get.isotopes.pattern {rcdk} | R Documentation |
This function get the isotope pattern given a cdkFormula
object.
It modifies as the IMolecularFormula
Java object as the
its mass.
get.isotopes.pattern(formula,minAbund=0.1)
formula |
A cdkFormula object. |
minAbund |
Minimal abundance of the isotopes to be added in the combinatorial search. |
Objects of class IsotopePatternGenerator, 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
,
isvalid.formula
,
generate.formula