Re: ORGLIST: Structures by E-mail.

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From: Jonas Nilsson (jonni$##$ifm.liu.se)
Date: Thu Jun 17 1999 - 03:11:03 EDT

Stereochemistry is encoded as @ in this example. So it is in fact 1R,2R. However, I do not
know if different decoders recognize these @:s. CS ChemDraw does however.



Rzepa, Henry wrote:Actually, SMILES has one deficiency nicely illustrated by the above
example.

> The SMILES does not carry stereochemistry, and hence the above example is
> NOT 1R,2R.
>
> Also, of course, the user must manually recognise the SMILES, extract the relevant
> characters (no more and no less), and paste them into a SMILES-aware program,
> all error-prone steps.
>
> A better (and in fact virus free method because there is no Macro support
> in typical chemical data files, and even RasMol files have security checks)
> is chemical MIME attachments
> about which we published an article in JCICS in November 1998;
> J. Chem. Inf. Comp. Sci., 1998, 38, 976-982;
> http://pubs.acs.org/subscribe/journals/jcisd8/jtoc.cgi?jcisd8/38/6
>
> The best way of course is to mark up the email using XML since in theory the chemistry
> is "lossless". However, as seen from occasional attempts by "clever" emailers
> to markup emails in HTML, if you do not have a clever receiving program which
> can recognise the markup and render the content readable, then such marked up emails
> can be very irritating.
> Still, I think in 2-3 years time, most chemistry will indeed be markep up in emails
> and extracted by the receiving program.
>
> Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax)
> http://www.ch.ic.ac.uk/rzepa/
> __________________
>
> ORGLIST - Organic Chemistry Mailing List
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> List coordinator: Joao Aires de Sousa (jas$##$mail.fct.unl.pt)

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