SDFset2list: 'SDFset' to 'list'

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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

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

## 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 documentation built on July 28, 2023, 10:36 a.m.