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Revisions №62172

branch: rosetta:main 「№62172」
Commited by: Eric Bell
GitHub commit link: 「495e869888bb4b29」
Difference from previous tested commit:  code diff
Commit date: 2025-07-09 16:08:14
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
mac.clang.python38.PyRosetta.unit ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit icc.icc.build.debug mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.addsan integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile release.PyRosetta.MinSizeRel scientific.mp_f19_tilt_angle.debug linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

FakeRotLib and minor tweaks to m2pp.py (#349) This pull request is to introduce the FakeRotLib script formally into the rosetta codebase. The script takes in a NCAA sdf, generates conformers using RDKit, parameterizes it using molfile_to_params_polymer.py, and optionally creates a rotlib file describing the rotamer distributions of the chi torsions. A few small tweaks were also made to molfile_to_params_polymer.py to ensure that the backbone hydrogen is always described using a proper torsion and not an improper torsion and to ensure guanadinium nitrogens are properly typed.

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Test: ubuntu.gcc.integration.addsan

Failed sub-tests (click for more details):
ligand_dock_ensemble
Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking revold_oas
Test: mac.clang.python39.integration

Failed sub-tests (click for more details):
molfile_to_params_polymer mp_f19_relax