No, Geoff is right. Taken from the Daylight manual at
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
> All SMILES expressions are also valid SMARTS expressions, but the semantics
> changes because SMILES describes molecules whereas SMARTS describes patterns.
> The molecule represented by a SMILES string is usually, but not always,
> matched by the same string when used as a SMARTS
On the other hand, openbabel doesn't seem to handle multi component SMARTS,
possibly due to the fact that the dot requires some special handling. So if you
strip salts or something similar to only search for the largest fragment of
your input molecule it should work fine.
Kind regards,
Fredrik.
19 mar 2012 kl. 10:29 skrev Patrik Mika:
> I think it's the other way around while SMARTS are SMILES one can treat them
> as such but since SMARTS are more specific and contain information more
> detailed, one cannot treat SMILES (canonical or not) as SMARTS.
> Pybel/openbabel seems to agree with me as i get this error message with
> SMILES but not with SMARTS:
>
> *** Open Babel Error in SMARTSError
> SMARTS Error:
> [Cl-].CCCN(CCC)C1CC1c1cc(F)ccc1O
>
>
>
> 2012/3/18 Geoff Hutchison
> > I am currently trying to generate SMARTS Patterns from an 'mol' or 'sdf'
> > file using pybel. So far I haven't been able to succeed.
> > Is it possible to convert Canonical-SMILES (which is possible) into SMARTS?
> > Or can I use Canonical-SMILES with the pybel.smarts() module?
> > I look forward to your answer.
>
> A SMILES string (canonical or not) is a SMARTS. What seems to be your
> specific problem or error?
>
> Best regards,
> -Geoff
>
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