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/rcdk/man/gettotalcharge.Rd

http://github.com/rajarshi/cdkr
Unknown | 32 lines | 30 code | 2 blank | 0 comment | 0 complexity | 1f2b60e81e1b6a2e4263ce7cc4b5d285 MD5 | raw file
  1. \name{get.total.charge}
  2. \alias{get.total.charge}
  3. \alias{get.total.formal.charge}
  4. \alias{charge}
  5. \title{
  6. Get the Total Charges for the Molecule
  7. }
  8. \description{
  9. \code{get.total.charge} returns the summed partial charges for a molecule
  10. and \code{get.total.formal.charge} returns the summed formal charges. Currently,
  11. if one or more partial charges are unset, the function simply returns
  12. the sum of formal charges (via \code{get.total.formal.charge}). This is slightly
  13. different from how the CDK evaluates the total charge of a molecule (via
  14. AtomContainerManipulator.getTotalCharge()), but is in line with how OEChem
  15. determines net charge on a molecule.
  16. In general, you will want to use the \code{get.total.charge} function.
  17. }
  18. \usage{
  19. get.total.charge(molecule)
  20. get.total.formal.charge(molecule)
  21. }
  22. \arguments{
  23. \item{molecule}{A Java object of class \code{IAtomContainer}}
  24. }
  25. \value{
  26. A double value indicating the total partial charge or total formal
  27. charge
  28. }
  29. \keyword{programming}
  30. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}