This is really easy to do with a scripting language like Perl. Attached is a tar with two files:
- SDF.pm, a general-purpose SDF parser (it can read files, standard
input, or from an array)
- sdf_filter.pl, which does exactly what you're looking for.
Extract the two files to a directory ("tar xvf sdf-filter.tar"). See the
documentation in SDF.pm for how to refer to the molecule's title.
In this case, you'd do:
cd sdf_filter
./sdf_filter.pl _TITLE_ 9782
Craig
On Sun, Nov 5, 2017 at 4:49 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
>
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--
---------------------------------
Craig A. James
Chief Technology Officer
eMolecules, Inc.
---------------------------------
sdf-filter.tar
Description: Unix tar archive
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