[Cod-bugs] Filtering structures with/without disorder

[Andrius Merkys]

Hi,

On 2024-11-15 11:29, Fx COUDERT wrote:
> Thanks for your responses, and sorry for asking more. If there is a
> public forum or discussion board for COD, please let me know, I will ask
>   there.

We have a public issue tracker for the COD [1], it is mostly used for 
reporting bugs and feature requests. Nevertheless it is fine to converse 
in email form.

> I have looked at thehttps://github.com/cod-developers/cod-tools
>   repository with COD-related tools. I see that there are some scripts
> that classify structures, but I have been unable to use them myself. I
> would like to sort structures between organic, inorganic, and hybrid. If
>   you had any help / guidance on how to achieve this, I would be really
> appreciative.

Right, there is a tool called cif_classify, which for every input CIF 
file outputs whether its structure has C-C and/or C-H bonds. We do not 
have any tools to classify into organic, inorganic and hybrid classes 
because such classification is difficult to describe both in human terms 
and computer heuristics.

[1] https://projects.ibt.lt/repositories/projects/cod

Best wishes,
Andrius

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

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