R/handlesdffctn.R

In koopmans-michaela/mcs-qsar: Runs MCSS on curated Hansch library

#' Title
#'
#' @param SDFfile
#'
#' @return
#' @export
#'
#' @examples
handleSDF <- function(SDFfile) {
  sampleSDF = SDFfile #Stores sample molecule in SDF format
  fmcslookupfctn(sampleSDF)
}