sdf2list: 'SDF' to 'list'

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

Description

Returns objects of class SDF as list.

Usage

1

Arguments

x

object of class SDF

Details

...

Value

list

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, SDFset2list, SDFset2SDF

Examples

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## Instance of SDF class
data(sdfsample); sdfset <- sdfsample
sdf <- sdfset[[1]]

## Return as list
sdf2list(sdf)
as(sdf, "list") # similar result

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.