CIF dicsussion on chemical structure
David Brown idbrown at mcmaster.caFri Oct 15 12:25:59 BST 2004
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Thanks Peter for giving us a summary of what your software can do. While I agree entirely that in the first instance we should focus on finite molecules, I am anxious to ensure that the scheme we adopt does not preclude the further extension to infinite structures (which is what Discussion #6 aims to do) even if we do not wish to implement this in the first round. I shall therefore be watching any proposals with that in mind. In particular, supplying all the chemical information in the _atom_site loop may restrict our ability to expand to infinite structures, because the basis of the atom_site loop is the asymmetric unit which in general may bear little relation to the chemical units. PMR wrote: To accomplish this I this is valuable to be able to create additional annotation in the _atom_site table and to have atoms in there which do not, or cannot contribute to the diffraction (i.e. occupancy = 0.0) Does this look reasonable? IDB: The dummy atom feature is already present in the current version of the core dictionary. David Brown -------------- next part -------------- A non-text attachment was scrubbed... Name: idbrown.vcf Type: text/x-vcard Size: 298 bytes Desc: not available Url : http://scripts.iucr.org/pipermail/corecifchem/attachments/20041015/b547bb8d/idbrown.vcf
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