Description Usage Arguments Details Value Author(s) References See Also Examples
Returns object of class SDFset
as list
where each component conists of a list
of the four SDF sub-components: header block, atom block, bond block and data block.
1 | SDFset2list(x)
|
x |
object of class |
...
list |
containing one or many lists each with following components: |
character |
SDF header block |
matrix |
SDF bond block |
matrix |
SDF atom block |
character |
SDF data block |
Thomas Girke
SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
Functions: sdfstr2list
, sdf2str
, sdf2list
, SDFset2SDF
1 2 3 4 5 6 7 | ## Instance of SDFset class
data(sdfsample); sdfset <- sdfsample
sdfset
## Returns sdfset as list
SDFset2list(sdfset[1:4])
as(sdfset, "list")[1:4] # similar result
|
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