CCL: Multi SDF to many files in folder



 Sent to CCL by: "Aniko  Simon" [aniko ~~ simbiosys.ca]
 Dear CCL'ers,
 This posting made me realize that there is generic interest in Linux / Unix
 scripts useful for the computational chemistry community. Our scripts page
 contains some scripts that are relevant to eHiTS users, but also a few others
 that are more general-purpose. They are available free of charge here:
 http://www.simbiosys.ca/download/scripts/index.html
 Best wishes,
 Aniko
 --
 Aniko Simon, Ph.D. | SimBioSys Inc. | Tel: 1-416-741-4263
 http://www.simbiosys.ca/
 |  blog: http://www.simbiosys.ca/blog/
 On October 22, 2009, Zsolt Zsoldos zsolt-.-simbiosys.ca wrote:
 > Hi Chi,
 >
 > The attached bash script (works on linux or most Unix systems) does
 > the heart of what you need, i.e. it extracts a specific molecule given
 > by the index, i.e. the n-th molecule into a file-name you supply. You
 > may need to modify it to suit your needs or call it in a loop if you
 > want all the molecules extracted. Note, it also works for mol2 and tma
 > formats.
 >
 > Best regards,
 > Zsolt
 >
 > On Thu, Oct 22, 2009 at 12:23 PM, c p Mpamhanga
 >
 > chido.mpamhanga,+,gmail.com <owner-chemistry*ccl.net> wrote:
 > > Sent to CCL by: "c p Mpamhanga"
 [chido.mpamhanga-*-gmail.com]
 > > Hi all,
 > >
 > > Does anyone have a script to split an SDFfile into single sdfs named
 > > after each after each individual molecule as specified in first line
 of
 > > parent multi file? (I have written one but it seems not too robust)
 > >
 > > Cheers
 > >
 > > Chi