CCL: Multi SDF to many files in folder
- From: "Aniko Simon" <aniko .. simbiosys.ca>
- Subject: CCL: Multi SDF to many files in folder
- Date: Tue, 3 Nov 2009 14:36:28 -0500
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