Hi George
Yes, INnChI is unique across different packages. This is because
there is one definitive source for the code and algorithm. This was
a design goal of InChI.
TJ O'Donnell
George Oakman wrote:
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: [email protected]
> Date: Fri, 13 Feb 2009 18:38:21 +0100
> To: [email protected]
> 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
> [email protected]
>
>
>
>
------------------------------------------------------------------------------
> Open Source Business Conference (OSBC), March 24-25, 2009, San
Francisco, CA
> -OSBC tackles the biggest issue in open source: Open Sourcing the
Enterprise
> -Strategies to boost innovation and cut costs with open source
participation
> -Receive a $600 discount off the registration fee with the source
code: SFAD
> http://p.sf.net/sfu/XcvMzF8H
> _______________________________________________
> Rdkit-discuss mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------
Windows Live Hotmail just got better. Find out more!
<http://www.microsoft.com/uk/windows/windowslive/products/hotmail.aspx>
------------------------------------------------------------------------
------------------------------------------------------------------------------
Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA
-OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise
-Strategies to boost innovation and cut costs with open source participation
-Receive a $600 discount off the registration fee with the source code: SFAD
http://p.sf.net/sfu/XcvMzF8H
------------------------------------------------------------------------
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
