write.SDFsplit {ChemmineR} | R Documentation |
Splits SD Files into any number of smaller SD Files
write.SDFsplit(x, filetag, nmol)
x |
object of class |
filetag |
string to prepend to file names |
nmol |
integer specifying number of molecules in split SD files |
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.
Thomas Girke
SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
Import/export functions: read.SDFset
, read.SDFstr
, read.SDFstr
, read.SDFset
## 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)