Merge pull request #6573 from RosettaCommons/roccomoretti/ligand_filter
[Foldit] Update Objectives & Compound Library Panel
One feature that was requested was the ability to filter Compound Library compounds by their matching of objectives. This PR adds a checkbox to the Load Library Compound panel which allows you to do this.
To enable this functionality, I needed to rework all the ligand-based filters. Specifically, I made a new base class from which all of the Filters which act on ligand identities (versus location in the pose) now derive. This allows me to iterate through the current filters and specifically test the RDKit molecules in the compound list. I took the opportunity to do an extensive refactor of how those Objectives were constructed & worked to enable this.
This also reworked/centralized the residue identification parsing code (allowing easy updates later) and also added a "multi" setting to the filter, to possibly change how the objective operates over multiple ligands. Given that all puzzles to date have had a single ligand, I changed the defaults to what I think will be the best approach going forward with the anticipated future ability to split ligands: the filters will sum the settings across all ligands before providing thresholds. (Note that this is possibly at odds with the filtering, which works at a single ligand level. There may be adjustments needed later. I tried to make the interface amenable to that change)
I also added the parent query molecule to the list of molecules presented. This requires support from crowdgames/foldit-server-rails#676 to work, though. (The code is robust to it not being present.)
RELEASE NOTES: Added checkbox to filter Compound Library compounds by (some) Objectives
RELEASE NOTES: Added 'Query' compound to the Compound Library compound list.