_chemical_formula[]
Peter Murray-Rust pm286 at cam.ac.ukMon Sep 20 18:11:38 BST 2004
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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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