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Re: _chemical_formula[]



At 11:44 20/09/2004 -0400, David Brown wrote:


>Peter Murray-Rust wrote:
>
>>I would be grateful for clarification on the intended and actual use of 
>>the _chemical_formula[] Core dictionary items. The dictionary entry includes
>
>There is already an item _chemical_formula_analytical where this 
>information should be given.  This item corresponds to Peter's 
>_chemical_formula_sum_meas below.

Thanks for the clarification.

>In connection with another point raised by Peter, I should point out that 
>there is a group working on the addition of chemical information to 
>CIF.  It will  eventually report to the coreCIF Dictionary Maintenance 
>Group but at the moment it is still work in progress.  It is proposing 
>items that would specify the bond topology of the molecules (or other 
>chemical units) that exist in the crystal (2-D molecular diagram).  The 
>chemical properties of these units will be described as well as their 
>mapping onto the atoms in the crystal.  In addition, it will be possible 
>to describe the ideal geometry of the molecules.  This seems to be close 
>to the work that Peter is doing.

Good to know this.

P.


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

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