Splitting SD Files

The following write.SDFsplit function allows to split SD Files into any number of smaller SD Files. This can become important when working with very big SD Files. Users should note that this function can output many files, thus one should run it in a dedicated directory!

Create sample SD File with 100 molecules:

 write.SDF(sdfset, "test.sdf") 

Read in sample SD File. Note: reading file into SDFstr is much faster than into SDFset:

 sdfstr <- read.SDFstr("test.sdf") 

Run export on SDFstr object:

 write.SDFsplit(x=sdfstr, filetag="myfile", nmol=10) # 'nmol' defines the number of molecules to write to each file 

Run export on SDFset object:

 write.SDFsplit(x=sdfset, filetag="myfile", nmol=10)