write.SDFsplit: SDF split function

In ChemmineR: Cheminformatics Toolkit for R

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)

Example output

   from  to          filename
1     1  10 myfile001_010.sdf
2    11  20 myfile011_020.sdf
3    21  30 myfile021_030.sdf
4    31  40 myfile031_040.sdf
5    41  50 myfile041_050.sdf
6    51  60 myfile051_060.sdf
7    61  70 myfile061_070.sdf
8    71  80 myfile071_080.sdf
9    81  90 myfile081_090.sdf
10   91 100 myfile091_100.sdf
   from  to          filename
1     1  10 myfile001_010.sdf
2    11  20 myfile011_020.sdf
3    21  30 myfile021_030.sdf
4    31  40 myfile031_040.sdf
5    41  50 myfile041_050.sdf
6    51  60 myfile051_060.sdf
7    61  70 myfile061_070.sdf
8    71  80 myfile071_080.sdf
9    81  90 myfile081_090.sdf
10   91 100 myfile091_100.sdf

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.