Hi David,
9782 is not the 9782th molecule in the file.
I also will have to loop through sdf for various other numbers. I asked
this as an example.
Thanks,
Sundar
On Sun, Nov 5, 2017 at 7:13 PM, David Hall <li...@cowsandmilk.net> wrote:
> Assuming you want the 9782’th molecule in the file, using the -f and -l
> options to obabel is what you are looking for.
>
> obabel ../input/in-3D.sdf -O 9782.sdf -f 9782 -l 9782
>
>
> > On Nov 5, 2017, at 7:49 PM, Sundar <jubilantsun...@gmail.com> wrote:
> >
> > Hi,
> >
> > I was trying to extract a single molecule from a multimolecular sdf.
> > I used the following but it didn't work.
> >
> > obabel ../input/in-3D.sdf -O 9782.sdf --filter "title='9782'"
> >
> > Let me how can I do this.
> >
> > Thanks,
> > Jubilant
> > ------------------------------------------------------------
> ------------------
> > Check out the vibrant tech community on one of the world's most
> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot______
> _________________________________________
> > OpenBabel-discuss mailing list
> > OpenBabel-discuss@lists.sourceforge.net
> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
