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Re: Final draft of Phase-ID report



Sam,

Thank you for giving your approval to the Phase Identifier report.  
Clearly in your case the chemcial component of the INChI identifier is 
likely to be as important as the crystallographic component.  I believe 
there are programs available for creating the INChI structure layer from 
a knowledge of the connectivity.  It will be important to get some 
experience in using the crystallography-enhanced INChI to find out where 
it needs some fine tuning.

The best solution to the chiral space group problem is to treat chiral 
pairs as equivalent.  Any information about the true chirality should be 
given in the part of INChI that describes the molecular chirality.  I 
will make the necessary changes to this section before submitting the 
report.

By the way, the real reason for changing IChI to INChI was that people 
began to scratch themselves as soon as we started talking about IChI.

Spurred by the (apparent) recommendations to look at Steve Heller's 
article, I clicked on the URL but was disappointed in what I found.  The 
paper falls short of its claim in the abstract that it 'surveys ... how 
XML, CML and the INChI activities are having and will continue to have a 
major impact on scientific publishing'.  I suppose it is the text of a 
feel-good talk, great for the occasion on which it was delivered but not 
suitable for publication as a retrievable document (why else would 
keywords be given?).  It is a good example of the dangers of unreferred 
and unedited web publishing.  I not only found the paper uninformative 
(too many generalities and no substance), but it was a good example of 
what the paper itself describes as the loser technology - a printed 
paper in electronic clothing (even the URLs were not active on my 
browser).  Even though it had a good collection of references, I found 
it a poor advertisement for the virtues of electronic publishing.

David

-- 
Dr. I.D.Brown, Professor Emeritus,
Department of Physics and Astronomy
McMaster University, Hamilton
Ontario, Canada


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