Can we run generated structures through CheckCIF in a programmatic way?

[sgbaird]

https://checkcif.iucr.org/

E.g. if we wanted to CheckCIF 10 million structures, is the "Send CIF for checking" button through the web app the only option?

This may also give hints to certain types of post-processing steps that we might undertake, though many of these may be less necessary if we use a reasonable symprec (?) tolerance when writing the CIF files to disk.

[kjappelbaum]

Not sure what you're aiming for here, but cod-tools implements a subset of checkcif in cif_cod_check.

If you just want to check for atomic overlaps and "sanity" there is not that much good stuff out there for crystal except for a few hand-crafted rules

[sgbaird]

@kjappelbaum thank you! This is great info.

[sgbaird]

Looks like it's also possible to have a local installation, at least based on what's described in https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6944088/

[kjappelbaum]

yep, indeed Platon gives this option