Re: ORGLIST:Information about Unique SMILES and SMILES needed

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From: Jacob Zabicky (zabicky$##$bgumail.bgu.ac.il)
Date: Fri Aug 27 2004 - 09:56:46 EDT


Dear Neglur,

You probably will find it profitable to join the cheminf list (see
addresses below) where problems like yours frequently pop up and are
discussed to some depth. You can also examine the older postings where
SMILES was the subject.

CHMINF-L Archives (also to join or leave CHMINF-L, etc.)
http://listserv.indiana.edu/archives/chminf-l.html
Search the CHMINF-L archives at:
http://listserv.indiana.edu/cgi-bin/wa?S1=chminf-l
Sponsors of CHMINF-L:
http://www.indiana.edu/~cheminfo/chminf-l_support.html

A similar list, also dealing with structure searching, now under
development is the "Yahoo! Groups Chemoinf Chemoinformatics discussion
group," which may be looked up at http://chemoinf.com,
chemoinf$##$yahoogroups.com, or writing to

David Wild,
Adjunct Professor of Pharmaceutical Engineering, The University of
Michigan
Director, Wild Ideas Consulting, www.WildIdeasConsulting.com

Good luck!

Jacob

All the best
Prof. Jacob Zabicky
Institutes for Applied Researcfh
Ben-Gurion University of the Negev
P. O. Box 653
Beer-Sheva, 84105
Israel
-------------------------------------
zabicky$##$bgumail.bgu.ac.il
Tel. +972-8-6461271
Fax. +972-8-6472969
-------------------------------------
Private: P. O. Box 12366
Beer-Sheva, 84863
Israel
Tel. +972-8-6496792

On Aug 26, 2004, at 21:45, neglur wrote:

> Hello,
>
> I am a computer science student at the University of Illinois. I have
> recently begun exploring the SMILES and Unique SMILES methods of
> canonicalization of molecular graphs.
> I would greatly appreciate it if someone could answer the question
> below, as it'll help me in my research - coming from a computer
> science background, I am not very well versed with chemistry.
>
> I wanted to know if there are two different chemical molecular graphs
> (molecules) which map onto the same Unique SMILES or SMILES string.
>
> I am aware that Unique SMILES helps in generating a unique SMILES for
> a molecular graph unlike its predecessor SMILES which can generate
> multiple correct SMILES strings for a given molecular graph.
>
> Thanks and Regards,
> Neglur.
>
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