context('molecular formula generation')
test_that('generateMF works',{
res <- generateMF(342.11621)
expect_s3_class(res,"tbl_df")
expect_equal(nrow(res),25)
expect_equal(ncol(res),3)
expect_identical(colnames(res),c( "MF","Mass","PPM error"))
})
test_that('generateMF returns correctly when no MFs are generated',{
expect_s3_class(generateMF(111),"tbl_df")
})
test_that('ipMF works',{
res <- ipMF(118.08626,adduct = '[M+H]1+')
expect_s3_class(res,"tbl_df")
})
test_that('ipMF returns correctly when no molecular formulas are generated',{
res <- ipMF(118.08630,
adduct = '[M+H]1+',
ppm = 0.1)
expect_equal(nrow(res),0)
})
test_that('ipMF works for mass below 100',{
res <- ipMF(99,adduct = '[M+H]1+')
expect_s3_class(res,"tbl_df")
})
test_that('ipMF works for mass over 200',{
res <- ipMF(202,
adduct = '[M+H]1+',
isotope = '13C')
expect_s3_class(res,"tbl_df")
})
test_that('isotopePossible throws error if incorrect isotope specified',{
expect_error(isotopePossible('H2O',isotope = 'incorrect'))
})
test_that('transformationPossible works',{
result <- transformationPossible(
'CO2',
'CH2NO',
transformation_rules()$`MF Change`[1])
expect_true(result)
})
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