Hi,
Thanks a lot for the speedy response.
Yes, this is what I was suspecting - slightly different conventions (in this
case probably to do with which branch to deal with first) will lead to
different results.
The book I was referring to is An Introduction to Chemoinformatics from A.R.
Leach and V.J. Gillet. Yes, they refer to the CANGEN algorithm and to the
Weininger paper you mentioned.
It doesn't matter, as long as I'm aware of the scope of 'uniqueness'.
Just out of interest, is the InChi representation more 'unique' across
different packages than canonical SMILES?
Thanks again,
George.
> From: da...@dalkescientific.com> Date: Fri, 13 Feb 2009 18:38:21 +0100> To:
> rdkit-discuss@lists.sourceforge.net> Subject: Re: [Rdkit-discuss] Canonical
> SMILES> > On Feb 13, 2009, at 6:20 PM, George Oakman wrote:> > One of the
> first example I have been playing with is the canonical > > SMILES for
> Aspirin.> ..> >> > This gave me the following result:> >> >
> CC(Oc1ccccc1C(O)=O)=O> >> > But I was expecting> >> > CC(=O)Oc1ccccc1C(=O)O)>
> > The canonical SMILES is canonical only on the context of an > algorithm.
> The Daylight algorithm is different than the RDKit one is > different from
> the OpenBabel one is different ... . In fact, the > Daylight algorithm has
> changed over time to fix various problems.> > When that happens, the
> molecules need to be re-canonicalized.> > Even if you go back to the original
> Weininger paper, there are > ambiguities in the description which make the
> result implementation- > specific.> > Is the book you're using "Molecular
> Design" by Gisbert Schneider and > Karl-Heinz Baringhaus? That came up when I
> searched for "canonical > SMILES" and I see it has example of aspirin with
> your expected SMILES.> > > Andrew> da...@dalkescientific.com> > > >
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