/rcdk/inst/unitTests/runit.frags.R
R | 36 lines | 32 code | 4 blank | 0 comment | 2 complexity | 00071ddf4667596c8b3587efd030b4ce MD5 | raw file
- test.frag1 <- function() {
- m <- parse.smiles("c1(ccc(cc1C)CCC(C(CCC)C2C(C2)CC)C3C=C(C=C3)CC)C")[[1]]
- do.aromaticity(m)
- do.typing(m)
- f <- get.murcko.fragments(m, as.smiles=TRUE, min.frag.size = 6, single.framework = TRUE)
- checkEquals(length(f), 1)
- checkEquals(length(f[[1]]$rings), 1)
- checkEquals(f[[1]]$rings, "c1ccccc1")
- checkEquals(f[[1]]$frameworks, "c1ccc(cc1)CCC(CC2CC2)C3C=CC=C3")
- }
- test.frag2 <- function() {
- ms <- parse.smiles(c('c1(ccc(cc1C)CCC(C(CCC)C2C(C2)CC)C3C=C(C=C3)CC)C',
- 'c1ccc(cc1)c2c(oc(n2)N(CCO)CCO)c3ccccc3',
- 'COc1ccc(cc1OCc2ccccc2)C(=S)N3CCOCC3'))
- lapply(ms, do.aromaticity)
- lapply(ms, do.typing)
- f <- get.murcko.fragments(ms, as.smiles=TRUE, min.frag.size = 6, single.framework = TRUE)
- checkEquals(length(f), 3)
- fworks <- unlist(lapply(f, function(x) length(x$frameworks)))
- checkTrue(all(fworks == 1))
- }
- test.frag3 <- function() {
- ms <- parse.smiles(c('c1(ccc(cc1C)CCC(C(CCC)C2C(C2)CC)C3C=C(C=C3)CC)C',
- 'c1ccc(cc1)c2c(oc(n2)N(CCO)CCO)c3ccccc3',
- 'COc1ccc(cc1OCc2ccccc2)C(=S)N3CCOCC3'))
- lapply(ms, do.aromaticity)
- lapply(ms, do.typing)
- f <- get.murcko.fragments(ms, as.smiles=FALSE, min.frag.size = 6, single.framework = TRUE)
- checkEquals(length(f), 3)
- fworks <- unlist(lapply(f, function(x) unlist(lapply(x$frameworks, .jclass))))
- checkTrue(all(fworks == "org.openscience.cdk.silent.AtomContainer2"))
- }