Add pose IDs as keywords to PDB deposition files

[tdudgeon]

Pose IDs come from the Fragalysis downloads.
The metadata.csv needs parsing and the pose IDs adding to the MMCIF files as keywords

[tdudgeon]

@jasminaschenbrenner just confirming exactly what is needed here. The data in the download looks like this:

"Code","Long code","Experiment code","Compound code","Smiles","Centroid res","Downloaded","ConformerSites upload name","CanonSites upload name","CrystalformSites upload name","Quatassemblies upload name","Crystalforms upload name","ConformerSites short tag","CanonSites short tag","CrystalformSites short tag","Quatassemblies short tag","Crystalforms short tag","ConformerSites alias","CanonSites alias","CrystalformSites alias","Quatassemblies alias","Crystalforms alias","Pose","[Other] upload_1 2026-04-24_v3.1","[Other] Artefact","[Series] Hit-to-Lead","[Other] Covalent","[Other] Wonky Alignment","[Series] Fragment Screen","[Other] Deposited","[Other] Unreleased","Main status","GOOD count","MEDIOCRE count","BAD count","RefinementResolution"
"A71EV2A-x0152a","A71EV2A-x0152_A_147_0_v1","A71EV2A-x0152","Z31602870","O=C1CN(C(=O)COc2ccccc2)CCN1","A71EV2A-x0526/A/133/A_v1",True,"1d - A71EV2A-x4416/A/201/0","1 - A71EV2A-x0526/A/147/0/1","F1c - A71EV2A-x0228/A/147/0/1","A1 - monomer","F1 - A71_2A_open","1d - A71EV2A-x4416/A/201/0","1 - A71EV2A-x0526/A/147/0/1","F1c - A71EV2A-x0228/A/147/0","A1 - monomer","F1 - A71_2A_open","1d - A71EV2A","1 - A71EV2A","F1c - A71EV2A","A1 - all","F1 - A71_2A_open","A71EV2A-x0152a",True,True,False,False,True,True,True,False,"",0,0,0,1.25
"A71EV2A-x0152b","A71EV2A-x0152_A_201_0_v1","A71EV2A-x0152","Z31602870","O=C1CN(C(=O)COc2ccccc2)CCN1","A71EV2A-x3977/A/113/A_v1",True,"2a - A71EV2A-x3977/A/202/0","2 - A71EV2A-x3977/A/202/0/1","F1q - A71EV2A-x0152/A/201/0/1","A1 - monomer","F1 - A71_2A_open","2a - A71EV2A-x3977/A/202/0","2 - A71EV2A-x3977/A/202/0/1","F1q - A71EV2A-x0152/A/201/0","A1 - monomer","F1 - A71_2A_open","2a - A71EV2A","2 - A71EV2A","F1q - A71EV2A","A1 - all","F1 - A71_2A_open","A71EV2A-x0152b",True,False,False,False,False,True,True,False,"",0,0,0,1.25

We want to associate the value in column 1 with the crystal in column 3?
And what exactly should the text in the keyword field contain?

[glevans]

In the example above, it seems to be suggested that the data named:
A71EV2A-x0152
will have keywords added:
"A71EV2A-x0152a, A71EV2A-x0152b".
Be very important for Jasmin to confirm because I don't really know much about pose ids within this infrastructure and there appears to be many other columns in this snippet of CSV.

According to the deposition metadata CSV file we have previously had as part of test files the existing keywords are:
"Diamond Light Source, I04-1, I03, ASAP, Coxsackievirus A16 (G-10), 2A protease, PanDDA, XChemExplorer, OpenBind"

Could be this has changed though...

[jasminaschenbrenner]

Hi!
yes, should be A71EV2A-x0152a and A71EV2A-x0152b, please.

[jasminaschenbrenner]

If you send me your current version of deposition-metadata.csv, I am happy to check that we have now everything according to Frank's specifications. (:

[tdudgeon]

This is now implemented: xchem/xchem-align#82