runit.smiles.R | searchcode

/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'))))
}