- Sorry, forgot to cc the list -
Hi,
>
>
>> Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I
>> tried with an sdf - and it doesn't work. There is no match, and no error
>> message (e.g.
>> obgrep 'C' methane.sdf
>> gives no output, as if there were no match. Tried with and without H in
>> the sdf).
>>
>
> Forgive me if this is too simple, but are sure there are aliphatic carbons
> in your SDF? The SMARTS "C" won't match aromatic carbon atoms.
>
Sure :)
>
> If that's not the case, then maybe you could attach your SDF. Otherwise,
> we're just guessing.
>
No obgrep query is working with any of my sdf, e.g. methane structure, but
these queries are all working with the corresponding smiles files. E.g.
methane.sdf is:
methane
OpenBabel06111316402D
1 0 0 0 0 0 0 0 0 0999 V2000
1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
M END
$$$$
Regards,
Pascal
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