Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←0433711049b273a071f5bf127fe0a6a96b433b8f Updated Ligand Motifs Code ---------------- Merge commit message: fixing variable name in making HRD function

• Summary
• build.header
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←20f5e398fbad7e8165defa54afcd8a355e764aad Updated Ligand Motifs Code ---------------- Merge commit message: compartmentalizing use and creation of highresdock into new functions

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• build.header
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• performance
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←c5a250c635906c95c25340f91a571e28a66fdeb4 Updated Ligand Motifs Code ---------------- Merge commit message: fixing making pointers and dereferencing

• Summary
• build.header
• beautification
• integration.release_debug 「3」
• integration.thread 「0」
• performance 「0」
• linux.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←1ff41d45de9c77bc9fa58ea4ba196d570487e199 Updated Ligand Motifs Code ---------------- Merge commit message: fixin the original write of working_pose to original_pose

• Summary
• linux.clang.cxx11thread.serialization.python37.PyRosetta.unit
• mac.clang.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.header
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.thread
• integration.torch
• integration
• performance
• profile
• linux.clang.score
• linux.gcc.score
• mac.clang.score
• scripts.pyrosetta
• scripts.rosetta.parse
• scripts.rosetta.validate
• scripts.rosetta.verify
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←aaa7b88fbf5a4608de5d67ab59415196df289667 Updated Ligand Motifs Code ---------------- Merge commit message: adding function to add the ligand mrt to the working and original poses

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.header
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• integration.release_debug
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←2bbbe34a4489de095e2da07482c54585caec3a6b Updated Ligand Motifs Code ---------------- Merge commit message: rearrangign order that we start to set up ligand areas for highresdock to put check for if ligand is added to pose residuetypeset occur immediately before. This will be turned into adding making these into their own functions

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「24」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「2」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←865e384ed1c473d3a9b2dbe3a554b22c2be2acd1 Updated Ligand Motifs Code ---------------- Merge commit message: also fixing syntax

• Summary
• integration.release_debug 「3」
• performance 「0」
• linux.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←eb2fa1fd4d658191d54dbea3aab1a4e3d6c7c5eb Updated Ligand Motifs Code ---------------- Merge commit message: fixing constraint function because I forgot to add ligresOP to it. More importantly, adding function to score a given pose with a given score function, and integrating that into discover(). Keeping this function public, since it could have potential use cases outside of discover()

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←ddd55ceca94f37874358fb7f5c19a82b1ff4f9f1 Updated Ligand Motifs Code ---------------- Merge commit message: I forgot to include working_position in the function to apply constraints

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mac.clang.build.debug
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• performance
• profile
• linux.clang.score
• linux.gcc.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←55d1d46f4d932feb99da1b76e858194380a225ce Updated Ligand Motifs Code ---------------- Merge commit message: compartmentalizing creation of working pose constraint set into separate function to make code cleaner # Please enter the commit message for your changes. Lines starting

• Summary
• mac.clang.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• integration
• performance
• profile
• mac.clang.score
• linux.clang.unit
• mac.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←d9c4000ca8a8e80f98868a3dd7ba36d8c5476329 Updated Ligand Motifs Code ---------------- Merge commit message: fixing syntax of score_minipose call for minipose poseOP object (and missing semicolon in hh)

• Summary
• beautification
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←8eb232ed003d9035754b73501611b1d7399509da Updated Ligand Motifs Code ---------------- Merge commit message: implementing score_minipose function to excise scoring of the minipose into its own function. Cases of resetting the minipose on the current placement have also been simplified so that it is always reset after calling this function. I also found a small bug where working_pose_ was not properly reset in a condition where the whole score on working_pose was bad

• Summary
• mac.clang.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.header
• build.ninja_debug
• linux.clang.build.release
• mac.clang.build.release
• serialization 「2」
• integration.release_debug
• integration
• performance
• profile
• linux.clang.score
• mac.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←956f6fba6692f7bca16250a8e1589a980bcbed81 Updated Ligand Motifs Code ---------------- Merge commit message: removing seed function from hh

• Summary
• beautification
• integration.release_debug 「3」
• integration.thread 「0」
• performance 「0」
• linux.clang.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←b41625ef6174afb664efcacb32f0f65473af65d7 Updated Ligand Motifs Code ---------------- Merge commit message: implementing change of cutoff class variables into their proper locations. Also fixing syntax error in seed cutoffs function

• Summary
• performance 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←836a0c40a4d53b950d40bb7b0fd101946ada4732 Updated Ligand Motifs Code ---------------- Merge commit message: removing angl_threshold and distance_threshold variables, which were pretty redundant in discover() function and using class variables would be more efficient

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.thread 「0」
• integration.torch
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←67e7791def29880a54374893ce7f40e307e95c9c Updated Ligand Motifs Code ---------------- Merge commit message: reverting changes back to before trying to move scoring into its own function. There are over 10 variables that go into that block that probably should not be made as class varaibles, so it does not make sense to turn that entire chunk into one function. I can try to break it up into a few functions, and that may be more manageable

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「2」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

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