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test.set.props <- function() {
m <- parse.smiles("CCCC")[[1]]
set.property(m, "foo", "bar")
checkEquals(get.property(m,"foo"), "bar")
}
test.get.properties <- function() {
m <- parse.smiles("CCCC")[[1]]
set.property(m, "foo", "bar")
set.property(m, "baz", 1.23)
props <- get.properties(m)
checkEquals(length(props), 3)
checkTrue(all(sort(names(props)) == c('baz','cdk:Title','foo')))
checkEquals(props$foo,'bar')
checkEquals(props$baz,1.23)
}
## test.props.from.file <- function() {
## print(getwd())
## kegg_file <- system.file("molfiles/kegg.sdf", packge="rcdk")
## f <- load.molecules(kegg_file)
## checkEquals(length(f), 10)
## proplens <- unlist(lapply(lapply(f, get.properties), length))
## checkEquals(proplens, c(5,5,5,5,5,5,5,3,5,5))
## }
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