write.SDFsplit {ChemmineR} | R Documentation

## SDF split function

### Description

Splits SD Files into any number of smaller SD Files

### Usage

    write.SDFsplit(x, filetag, nmol)

### Arguments

`x` | object of class `SDFset`, `SDFstr`
`filetag` | string to prepend to file names
`nmol` | integer specifying number of molecules in split SD files

### Details

To split an SD File into smaller ones, one can read the source file into R with `read.SDFstr` and write out smaller ones with `write.SDFsplit`. Note: when importing big SD Files, `read.SDFstr` will be much faster than `read.SDFset`, and there is no need to go through an SDFset object instance in this case.

### Author(s)

Thomas Girke

### References

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

### See Also

Import/export functions: `read.SDFset`, `read.SDFstr`, `read.SDFstr`, `read.SDFset`

### Examples

    ## Load sample data
    library(ChemmineR)
    data(sdfsample)

    ## Not run: ## Create sample SD File with 100 molecules
    write.SDF(sdfsample, "test.sdf")

    ## Read in sample SD File
    sdfstr <- read.SDFstr("test.sdf")

    ## Run export on SDFstr object
    write.SDFsplit(x=sdfstr, filetag="myfile", nmol=10)

    ## Run export on SDFset object
    write.SDFsplit(x=sdfsample, filetag="myfile", nmol=10)

    ## End(Not run)

[Package ChemmineR version 3.46.0 Index]