test_that("Correct smiles string is output from aminoacid strings", { expected_aa_out <- "N[C@@]([H])(C)C(=O)N[C@@]([H])(C)C(=O)O" expect_equal(expected_aa_out, aaSMILES("AA")) expected_MYPEPTIDE_out <- "N[C@@]([H])(CCSC)C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)N1[C@@]([H])(CCC1)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N1[C@@]([H])(CCC1)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])([C@]([H])(CC)C)C(=O)N[C@@]([H])(CC(=O)O)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)O" expect_equal(expected_MYPEPTIDE_out, aaSMILES("MYPEPTIDE")) expected_GG_out <- "NCC(=O)NCC(=O)O" expect_equal(expected_GG_out, aaSMILES("GG")) expected_GGPGH_out <- "NCC(=O)NCC(=O)N1[C@@]([H])(CCC1)C(=O)NCC(=O)N[C@@]([H])(CC1=CN=C-N1)C(=O)O" expect_equal(expected_GGPGH_out, aaSMILES("GGPGH")) }) test_that("Smiles conversion is handled correclt when multiple outputs are given",{ expect_length(aaSMILES(c("AA", "GG")), 2) expect_length(aaSMILES(c("AA", "gg")), 2) }) test_that("Smiles conversion handles low caps", { expect_equal(aaSMILES(c("AA", "GG")), aaSMILES(c("aa", "gg"))) }) test_that("Smiles conversion handles all natural aminoacids", { aminoacids <- c("A", "C", "D", "E", "F", "G", "H", "I", "K", "L", "M", "N", "P", "Q", "R", "S", "T", "V", "W", "Y") for (i in c(aminoacids)) { expect_type(i, "character") } })