SDFset2list: 'SDFset' to 'list'

Description Usage Arguments Details Value Author(s) References See Also Examples

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

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Arguments

x

object of class SDFset

Details

...

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

Author(s)

Thomas Girke

References

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

See Also

Functions: sdfstr2list, sdf2str, sdf2list, SDFset2SDF

Examples

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

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

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.