[Cod-bugs] Filtering structures with/without disorder

[Andrius Merkys]

Hi François-Xavier,

On 2024-10-18 21:38, Fx COUDERT wrote:
> In my research, I am currently working on identifying bonding characteristics and topology of inorganic materials, through a topology identification code developed in my group (https://progs.coudert.name/topology). I would like to apply this to the COD database, or rather, to begin with, to a well-defined subset which would be:
> 
> - inorganic structures
> - with no disorder
> 
> I have been wondering: in the COD display page for individual structures, you have a flag for “is the structure disordered”. So presumably, you store this information somewhere. However, I cannot find a way to query for that, either through the API or even the web interface.
> 
> Would you be able to help me with this? Do you know how this could be achieved? I am available to discuss this project more if you are interested, of course.

Yes, disorder flag is stored in the COD's SQL database. It is probably 
easiest to access it via queries to COD's SQL database [1][2]. 
Disordered entries are marked with string "has disorder" in 'flags' 
column of 'data' SQL table. REST API [3] and COD's OPTIMADE 
implementation does not expose this flag yet.

Hope this helps,
Andrius

[1] https://wiki.crystallography.net/howtoquerycod/
[2] https://wiki.crystallography.net/cod_mysql_schema/
[3] https://wiki.crystallography.net/RESTful_API/

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

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