/rcdk/inst/unitTests/runit.smiles.R
http://github.com/rajarshi/cdkr · R · 13 lines · 12 code · 1 blank · 0 comment · 0 complexity · 783e7454dbede6f90501c99994cac8ad MD5 · raw file
- test.get.smiles <- function()
- {
- m <- parse.smiles('CCCC')[[1]]
- s <- get.smiles(m)
- checkEquals(s, 'CCCC')
- }
- test.get.smiles2 <- function() {
- m1 <- parse.smiles("CCCNCC")[[1]]
- m2 <- parse.smiles("CNCCS")[[1]]
- mcs <- get.mcs(m1, m2)
- checkEquals("[CH2]NCC", get.smiles(mcs, smiles.flavors(c('Unique'))))
- }