Re: [InChI-discuss] Isotopic Layer and "D"

[Peter Murray-R. <pm...@ca...>]

At 19:34 25/06/2005, Rich Apodaca wrote:
>In looking at Figure 17 and its discussion in "The IUPAC Chemical Identifier -
>Technical Manual", I noticed that monodeuterobenzene would have an Isotopic
>Layer containing "D". Does the letter "D" add any information that can't be
>obtained from the isotopic shift information already encoded in the Isotopic
>Layer? If the isotope were tritium, would this letter be substituted with "T"?

Nick - maybe this is an FAQ when we get the answer...

The most definitive answer to these problems is probably to run the program 
and analyse the output. At present the program serves as the arbiter.

P.



>best,
>rich
>
>
>
>
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Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069 Fax: +44 1223 763076