sdf2str {ChemmineR} | R Documentation

## `SDF` to `SDFstr`

### Description

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

### Usage

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

### Arguments

`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

### Details

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.

### Value

`sdfstr` | SDF data of one molecule collapsed to character vector

### Author(s)

Thomas Girke

### References

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

### See Also

Coerce functions: `sdfstr2list`, `sdf2str`, `SDFset2list`, `SDFset2SDF`

Export function: `write.SDF`

### Examples

    ## 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)

[Package ChemmineR version 3.36.0 Index]