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/rcdk/man/writemols.Rd

http://github.com/rajarshi/cdkr
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  1. \name{write.molecules}
  2. \alias{write.molecules}
  3. \title{
  4. Write Molecules To Disk
  5. }
  6. \description{
  7. This function writes one or more molecules to an SD file on disk,
  8. which can be of the single- or multi-molecule variety. In
  9. addition, if the molecule has keyed properties, they can also be
  10. written out as SD tags.
  11. }
  12. \usage{
  13. write.molecules(mols, filename, together=TRUE, write.props=FALSE)
  14. }
  15. \arguments{
  16. \item{mols}{A \code{list} of Java objects of class \code{IAtomContainer}}
  17. \item{filename}{The name of the SD file to write. Note that if
  18. \code{together} is FALSE then this argument is taken as a prefix for
  19. the name of the individual files}
  20. \item{together}{If \code{TRUE} then all the molecules are written to a
  21. single SD file. If \code{FALSE} each molecule is written to an
  22. individual file}
  23. \item{write.props}{Should keyed properties be included in the SD file output}
  24. }
  25. \details{
  26. This function can be used to write a single SD file containing
  27. multiple molecules. In case individual SD files are desired the
  28. \code{together} argument can be set ot \code{FALSE}. In this case, the
  29. value of \code{filename} is used as a prefix, to which a numeric
  30. identifier and the suffix of ".sdf" is appended. In case, a single
  31. molecule is to be written to disk, simply specify the filename and use
  32. the default value of \code{together}
  33. }
  34. \value{
  35. The value of the property
  36. }
  37. \keyword{programming}
  38. \seealso{
  39. \code{\link{load.molecules}},
  40. \code{\link{set.property}},
  41. \code{\link{get.property}},
  42. \code{\link{remove.property}}
  43. }
  44. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}