[Cod-bugs] Extracting hkl from cif

[Andrius Merkys]

Hi Daniel,

(Adding Saulius Gražulis, the head developer of the COD, to the CC)

On 2021-04-16 20:26, Daniel Kratzert wrote:
> Here is also another idea. I am thinking for some time now that there should be an option in FinalCif to submit CIF files directly to the COD without using the web site.
> What do you think? Is there a REST interface to do so? And how about the checking prior to submission? 

I think this would be beneficial both for FinalCif users and for the
COD. There is a REST interface for deposition, I will send you its
description shortly.

As for the checks, all data is checked during the deposition, and if any
problems occur, the deposition interface responds with issue list.
However, client-side checks are also encouraged in order not to overload
the server. We have our own set of tools, cod-tools [1], which we use
also in the deposition interface. Running cif_cod_check from cod-tools
on CIF files prior to the deposition would significantly reduce the load
of the COD server.

> If you like to do something in FinalCif yourself I would also be happy about pull requests.

Great - I will open them on FinalCif GitHub repo.

[1] https://wiki.crystallography.net/cod-tools/

Best wishes,
Andrius

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

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