inst/unitTests/runit.keggexamples.R

In sneumann/Rdisop: Decomposition of Isotopic Patterns

test.cid46173807 <- function() {
  checkEqualsNumeric(852.354928,
                     getMolecule("C49H56FeN4O6",initializePSE(),z=0)$exactmass,
		     tolerance = 0.00005) 

}

test.cid24892761 <- function() {
  checkEqualsNumeric(447.089515,
                     getMolecule("C15H23N6O5Se+",c(initializePSE(),initializeCharges()),z=1)$exactmass,
		     tolerance = 0.00005) 


}