sdf2str: 'SDF' to 'SDFstr'
In girke-lab/ChemmineR-release: Cheminformatics Toolkit for R

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

Converts SDF to SDFstr. Its main use is to facilitate the export to SD files. It contains optional arguments to generate custom SDF output.

1	sdf2str(sdf, head, ab, bb, db, cid = NULL, sig = FALSE, ...)

`sdf`	object of class `SDF`
`head`	optional `character` vector to supply custom header block
`ab`	optional `matrix` to supply custom atom block
`bb`	optional `matrix` to supply custom bond block
`db`	optional `character` vector to supply custom data block
`cid`	`character` can be provided to inject custom compound ID into header block
`sig`	`if = TRUE` then the ChemmineR signature will be injected into the header block for tracking purposes
`...`	option to pass on additional arguments

If the export function write.SDF is supplied with an SDFset object, then sdf2str is used internally to customize the export of many molecules to a single SD file using the same optional arguments.

sdfstr

SDF data of one molecule collapsed to character vector

Thomas Girke

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

Coerce functions: sdfstr2list, sdf2str, SDFset2list, SDFset2SDF

Export function: write.SDF

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

## Customize SDF blocks for export to SD file
sdf2str(sdf=sdf, sig=TRUE, cid=TRUE) # uses default SDF components
sdf2str(sdf=sdf, head=letters[1:4], db=NULL) # uses custom components for header and datablock

## The same arguments can be supplied to the write.SDF function for
## batch export of custom SDFs
# write.SDF(sdfset[1:4], file="sub.sdf", sig=TRUE, cid=TRUE, db=NULL)