/rcdk/man/getprops.Rd

http://github.com/rajarshi/cdkr · Unknown · 33 lines · 33 code · 0 blank · 0 comment · 0 complexity · ace272ff2531107823c1418fa0e2a2a7 MD5 · raw file 

    

  1. \name{get.properties}
    2. 

  2. \alias{get.properties}
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  3. \title{
    4. 

  4. Get All Property Values of a Molecule
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  5. }
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  6. \description{
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  7. 	Returns a list of all the properties of a molecule. The names
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  8. 	of the list are set to the property names
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  9. }
    10. 

  10. \usage{
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  11. get.properties(molecule)
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  12. }
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  13. \arguments{
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  14.   \item{molecule}{A Java object of class \code{IAtomContainer} or \code{IMolecule}}
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  15. }
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  16. \value{
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  17. A list of the property values, with names equal to the property
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  18. names. NULL property values are returned as NA
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  19. }
    20. 

  20. \examples{
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  21. smiles <- 'c1ccccc1'
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  22. mol <- parse.smiles(smiles)[[1]]
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  23. set.property(mol, 'prop1', 23.45)
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  24. set.property(mol, 'prop2', 'inactive')
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  25. get.properties(mol)
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  26. }
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  27. \keyword{programming}
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  28. \seealso{
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  29.  \code{\link{get.property}},
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  30.   \code{\link{set.property}},
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  31.   \code{\link{remove.property}}
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  32. }
    33. 

  33. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}
    34.