/rcdk/inst/unitTests/runit.atoms.R
R | 33 lines | 28 code | 5 blank | 0 comment | 1 complexity | 5d1789dc0f3424cb569ed67eb695aa58 MD5 | raw file
1test.is.aromatic <- function() 2{ 3 m <- parse.smiles('c1ccccc1CC')[[1]] 4 x <- unlist(lapply(get.atoms(m), is.aromatic)) 5 checkEquals(6, length(which(x))) 6 do.typing(m) 7 do.aromaticity(m) 8 x <- unlist(lapply(get.atoms(m), is.aromatic)) 9 checkEquals(6, length(which(x))) 10} 11 12test.get.hcount <- function() { 13 m <- parse.smiles('c1ccccc1')[[1]] 14 x <- unlist(lapply(get.atoms(m), get.hydrogen.count)) 15 checkEquals(1, unique(x)) 16} 17 18 19test.charges <- function() { 20 m <- parse.smiles("CCC")[[1]] 21 a <- get.atoms(m) 22 for (atom in a) { 23 checkTrue(is.null(get.charge(atom))) 24 } 25 26 m <- parse.smiles("[O-]CC")[[1]] 27 a <- get.atoms(m) 28 checkTrue(is.null(get.charge(a[[1]]))) 29 30 checkEquals(-1, get.formal.charge(a[[1]])) 31 checkEquals(0, get.formal.charge(a[[2]])) 32 checkEquals(0, get.formal.charge(a[[3]])) 33}