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/fingerprint/man/bitimp.Rd

http://github.com/rajarshi/cdkr
Unknown | 33 lines | 33 code | 0 blank | 0 comment | 0 complexity | d76542452b5b085238f6708e4c24593c MD5 | raw file
  1. \name{bit.importance}
  2. \alias{bit.importance}
  3. \title{
  4. Evaluate the Discriminatory Power of Individual Bits in a Binary Fingerprint
  5. }
  6. \description{
  7. This method evaluates the Kullback-Leibler (KL) divergence to rank the
  8. individual bits in a binary fingerprint in their ability to discriminate
  9. between database and active compounds. This method is implemented based on
  10. Nisius and Bajorath and includes an m-estimate correction.
  11. }
  12. \usage{
  13. bit.importance(actives, background)
  14. }
  15. \arguments{
  16. \item{actives}{A list of fingerprints for the actives}
  17. \item{background}{A list of fingerprints representing the background collection}
  18. }
  19. \value{
  20. A numeric vector of length equal to the size of the fingerprints. Each element
  21. of the vector is the KL divergence for the corresponding bit. If a bit position
  22. is never set to 1 in any of the compounds from the actives and the background, then
  23. the KL divergence for that position is undefined and \code{NA} is returned.
  24. }
  25. \seealso{
  26. \code{\link{bit.spectrum}}
  27. }
  28. \references{
  29. Nisius, B.; Bajorath, J.; \emph{ChemMedChem}, \bold{2010},
  30. \emph{5}, 859-868.
  31. }
  32. \keyword{programming}
  33. \author{Rajarshi Guha \email{rajarshi.guha@gmail.com}}