[Cod-bugs] Querying for presence of diffraction data

[Saulius Gražulis]

To second the Andrius' answer:

On 2024-02-01 15:14, Goldberg, Matt (Matthew G) wrote:
>
> I’m not sure if this is the correct email address to send this 
> question to, but I’m wondering if there’s a way to determine whether 
> or not there is diffraction data for a given ID. I know you can go to, 
> e.g., https://www.crystallography.net/cod/2002926.hkl to get the 
> diffraction data if it exists, but I’m wondering if there’s a better 
> way than trying to obtain the diffraction data and checking if a 404 
> error is returned. Nothing is jumping out at me in the REST API 
> documentation to suggest there would be a way to do it through there.
>
> Is there some way to do this? If I were to use the SQL option, would 
> there be an easy way to do it that way?
>
If you are happy to use SQL (MySQl or MariaDB), then the following query 
should answer your question:

> mysql -u cod_reader -h sql.crystallography.net cod -e 'select file 
> from data where flags like "%has fobs%"'

Not that there are also many coordinate CIFs that have SHELX HKL file 
embedded in them; these do not yet show up in the query just mentioned, 
but we working on it :)

HTH,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
mobile: (+370-684)-49802, (+370-614)-36366

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