/rcdk/man/getlargestcomp.Rd

http://github.com/rajarshi/cdkr · Unknown · 30 lines · 29 code · 1 blank · 0 comment · 0 complexity · c68d50d6c6b27024016e817af764ba5b MD5 · raw file

  1. \name{is.connected}
  2. \alias{get.largest.component}
  3. \alias{is.connected}
  4. \title{
  5. Get the Largest Component in a Disconnected Molecule
  6. }
  7. \description{
  8. These methods allow one to check whether a molecule is fully connected or
  9. else retrieve the largest disconnected component
  10. }
  11. \usage{
  12. get.largest.component(mol)
  13. is.connected(mol)
  14. }
  15. \arguments{
  16. \item{mol}{A \code{jObjRef} representing an IAtomContainer object}
  17. }
  18. \value{
  19. For \code{get.largest.component}, if the input molecule has more than one disconnected component, the
  20. largest is returned. Otherwise, the molecule itself is returned.
  21. For \code{is.connected}, TRUE if the molecule is fully connected, FALSE otherwise
  22. }
  23. \examples{
  24. m <- parse.smiles("CC.CCCCCC.CCCC")[[1]]
  25. largest <- get.largest.component(m)
  26. length(get.atoms(largest)) == 6
  27. }
  28. \keyword{programming}
  29. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}