Frank's Stuff (To be ticketed)

[TJGorrie]

Cryptic Image: But the main points are:

1. Fragalysis-api or at least uploads should be able to additively add ligands to Fragalysis
2. Ligands will need some form of ownership (so a given static target e.g. Mpro) can be independently managed and curated (important for point 1)
3. Api will need to be able to pull reference from api (already a ticket)
4. Obtain site details from a target and automatically apply or suggest them from whatever is used by the api...?

The doodle in the middle and accompanying text:
For each site there is a conformation and dataset(s) that might support it:

Site 1 - Conf X - (Ligand 1,2,3 dataset 1, 2, 3) crystal form 2 data
Site 1 - Conf Y - (Ligand 1,2,3 dataset 11,22,33) crystal form 5 data
Site 1 - Conf X - (Ligand 4,5,6 dataset 4,5,6) crystal form 5 data

From what I gather - Given a site it is possible that multiple conformation can occur and such need to be described somehow.
These will be somewhat rare but could happen.

To deal with this a user should be able to align two structures together by a specific set of alpha carbons to create a new crystal form for a specific ligand and provide that. This might require making the ligand names more complicated e.g. _0A_xf#? The point is the names will need to communicate the differing crystal form for the ligand even if the site is unchanged.

Not Shown:
Fragalysis-api needs a way to specify two LHS ligands. And specify a set of alpha carbons and then align one of those ligands to the alpha carbons of the second ligand and then upload it to Fragalysis. Something to do with it being a new crystal-form funky.

XCR might have to trigger this behaviour too :/