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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. 

  2. \alias{get.total.charge}
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  3. \alias{get.total.formal.charge}
    4. 

  4. \alias{charge}
    5. 

  5. \title{
    6. 

  6.   Get the Total Charges for the Molecule
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  7. }
    8. 

  8. \description{
    9. 

  9. \code{get.total.charge} returns the summed partial charges for a molecule
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  10. and \code{get.total.formal.charge} returns the summed formal charges. Currently,
    11. 

  11. if one or more partial charges are unset, the function simply returns
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  12. the sum of formal charges (via \code{get.total.formal.charge}). This is slightly
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  13. different from how the CDK evaluates the total charge of a molecule (via
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  14. AtomContainerManipulator.getTotalCharge()), but is in line with how OEChem
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  15. determines net charge on a molecule.
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  16. 

  17. In general, you will want to use the \code{get.total.charge} function.
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  18. }
    19. 

  19. \usage{
    20. 

  20. get.total.charge(molecule)
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  21. get.total.formal.charge(molecule)
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  22. }
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  23. \arguments{
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  24.   \item{molecule}{A Java object of class \code{IAtomContainer}}
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  25. }
    26. 

  26. \value{
    27. 

  27. A double value indicating the total partial charge or total formal
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  28. charge
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  29. }
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  30. \keyword{programming}
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  31. 

  32. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}
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  33.