ChemmineR (version 2.24.2)

SDFset2list: SDFset to list

Description

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.

Usage

SDFset2list(x)

Arguments

x

object of class SDFset

Value

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

Details

...

References

SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp

See Also

Functions: sdfstr2list, sdf2str, sdf2list, SDFset2SDF

Examples

## Instance of SDFset class
data(sdfsample); sdfset <- sdfsample
sdfset 

## Returns sdfset as list
SDFset2list(sdfset[1:4])
as(sdfset, "list")[1:4] # similar result