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Revisions №455

branch: interactive/develop 「№455」
Commited by: Rocco Moretti
GitHub commit link: 「73eda66379f754bc」 「№5927」
Difference from previous tested commit:  code diff
Commit date: 2022-04-11 16:25:17
foldit.build.debug foldit.build.release foldit.defines foldit.levels foldit.unit.debug foldit.unit.release

Merge pull request #5927 from RosettaCommons/roccomoretti/interactive_rarey_torsions [Foldit] Add LigandTorsionQuality Objective. One of the issues we saw with the first ligand design puzzle series was the generation of ligand conformations which were unlikely. This PR adds a LigandTorsionQuality Filter/Objective which uses the Rarey 2016 torsional library (https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00522) for the definition of what acceptable ligand torsions are. The Rarey library has a traffic light (red/orange/green) ranking of torsions, and the Objective adds a penalty based on the number of torsions in the orange and red regions. Some changes to GlowBondVizData are needed to allow for custom (orange) colors in the glow.

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Test: ubuntu-20.04.clang.foldit.unit.debug

Failed sub-tests (click for more details):
interactive:RosettaUtilTests
Test: ubuntu-20.04.clang.foldit.unit.release

Failed sub-tests (click for more details):
interactive:RosettaUtilTests