write.SDFsplit: SDF split function

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

View source: R/AllClasses.R

Description

Splits SD Files into any number of smaller SD Files

Usage

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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

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## 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)

ChemmineR documentation built on Sept. 14, 2017, 2:01 a.m.