Community request: Processing pipeline details

[glevans]

In the age of AI, having comprehensive capture of all software and version used to generate a set of structures has a lot of value. We have a community request for an additional category to capture details related to the complete tech stack (including software names and versions) utilized.

The current information capture of processing pipeline can be found in the category:
pdbx_ligscreen_investigation_campaign
under items:
proc_pipeline
and
pipeline_version

View of all current items in the category pdbx_ligscreen_investigation_campaign:
https://pdbeurope.github.io/InvestigationCIF/#pdbx_ligscreen_investigation_campaign

This is obviously not sufficient to regenerate the model building and model refinement steps.
A completely new category would be required to serve this purpose.

This category could be linked to each structure or a set of structures in a number of ways.

The methodology or tech stack could be linked to a set of structures by:

• _pdbx_ligscreen_investigation_campaign.campaign_id
• _pdbx_ligscreen_investigation_series.series_id

The methodology or tech stack could be linked to each structures by:

• _pdbx_ligscreen_investigation_screening_result.screening_exp_id

[glevans]

@ConorFWild

Capturing your suggestion.
Spec-out a little above of how it might work.
Needs further consideration

[glevans]

@rowanwalker96 this came up in my discussion with Conor when I was visiting Diamond.
He has plans to discuss this with you.

Please feel free to add insights on this ticket. Thanks.