[Cod-bugs] Extracting hkl from cif

Andrius Merkys andrius.merkys at gmail.com
Wed Apr 21 10:30:18 EEST 2021

Hi Thomas,

On 2021-04-16 22:07, Thomas Munro wrote:
> That sounds like a great idea. Anything that makes it simpler to
> upload would help get the total up. It might also be good to add that
> to StructureFinder, so people with a large collection of old
> structures could find and upload them easily.

This would indeed be great to have.

> A colleague of mine, Doug Ho, has retired and is writing up some old
> unpublished structures. He still has all the raw data saved, back to
> at least 2008. There must be many people with similar collections, and
> it would be great if there was a painless way to deposit them in bulk.
> The word could perhaps be put out through IUCR?
These unpublished structures would be a great addition to the COD. As
for bulk deposition, the COD validation and deposition interface [1]
already accepts uploads of archives with many CIF files, thus this could
speed up the process. Nevertheless, having "Deposit to COD" button in
FinalCif would be surely beneficial.

[1] http://www.crystallography.net/cod/deposit

Best wishes,

Dr. Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania

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