If obabel does it, it always does it better:

C:\Users\noel>obabel -:"C1=CC=CC=C1 single-double" -:"c1ccccc1 aro"
-:c1ccccc1N -s c1ccccc1 -osmi
c1ccccc1        single-double
c1ccccc1        aro
c1ccccc1N
3 molecules converted

I'm in favour of replacing all obgrep, etc. with symlinks to obabel.

- Noel

On 8 August 2013 08:38, Pascal Muller <pascal.jm.mul...@gmail.com> wrote:
> Hi all,
>
>
> With file.smi being
> C1=CC=CC=C1 single-double
> c1ccccc1 aro
> c1ccccc1N
>
> obgrep C1=CC=CC=C1 file.smi
> gives no output. But in my opinion, all 3 molecules should be matched.
> I'm pretty sure this problem was already discussed, but I found only this
> post
> http://forums.openbabel.org/Fw-Re-substructure-search-problem-td4655860.html
> These problems may be related?
>
> And the output of
> obgrep c1ccccc1 file.smi
> is:
> c1ccccc1    single-double
> c1ccccc1    aro
> c1ccccc1N    aro
>
> It's fine, apart the 3rd compound name (there should be no compound name).
> In my tests, a no-name compound has the name of the preceding molecule (this
> preceding molecule being matched or not).
>
> Regards,
> Pascal
>
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