inst/unitTests/runit.props.R

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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rcdk documentation built on March 13, 2020, 1:30 a.m.