Merge pull request #5648 from RosettaCommons/roccomoretti/interactive_fix_restype_loading
[Foldit] Hotfix for crashes in drug design puzzles.
The merge with master introduced a bug where the restype being loaded from the binary is being shadowed by a local variable, rather than being properly loaded into the parameter. This should fix that, as well as giving a more sensible error (rather than a segfault) if something like this happens again.
Also fix an off-by-one error in the Binding Site view.
Release Notes: Fix crashes on re-loading small molecule design puzzles.
Merge pull request #5650 from RosettaCommons/roccomoretti/interactive_fix_fragment_sdf
[Foldit] Hotfix for issues with fragment SDF.
There was a formatting error (extra spaces) with one of the fragments which was causing it not to load properly.
Merge pull request #5643 from RosettaCommons/roccomoretti/interactive_TPSA
[Foldit] Add TPSA filter.
Add a filter which is able to penalize TPSA.
This is intended as a "hotfix" to the current drug design release. This is something we're interested in using for the first drug design puzzles, but it looks like we didn't have support for it already.
Merge pull request #5645 from RosettaCommons/roccomoretti/interactive_adjust_ligand_intro
[Foldit] Hotfix updates to the new ligand tutorials.
Adjustments to how the new ligand tutorials are structured, taking into account Brian's comments and my own thoughts.
This is intended as a hotfix to the pending release.
Merge pull request #5647 from RosettaCommons/roccomoretti/fix_noisy_selection_mode
[Foldit] Hotfix issue with clicking in Selection Mode.
This PR is intended as a hotfix for the currently pending release.
There was a bug where clicking any non-ligand-designable position (even in puzzles without ligand design) would show an error message from ligand design mode. This PR suppresses that error message, and only makes the relevant code happen when ligand design is active.
(The message was too chatty anyway - we actually don't need to popup. Doing nothing is feedback enough, as if you can do something, it will display a highlighted atom.)
Merge pull request #5578 from RosettaCommons/roccomoretti/interactive_bindingsite_geom
[ Foldit ] Add a "Binding Site" Geometry
This adds an option to the "View Protein" menu: "Binding Site".
This setting is like Cartoon Ligand, but only shows atoms near (currently <15 Ang distance) the ligand. The residues aren't removed, they're just not rendered. Additionally, other display items (at least the ones which can be tied to a particular residue), such as hbonds and hydrophobic annotations, are also turned off.
Void display is not responsive, but that's considered to be a bug.
If there isn't a ligand in the puzzle, the "Binding Site" setting acts like the Cartoon Ligand setting.
Merge pull request #5590 from RosettaCommons/roccomoretti/interactive_update_rdkit
[Foldit] Update RDKit
Update RDKit to the 2021.03.5 release to get improved structural building parameters.