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"modules/bindings/pymod/hhblits2.py" did not exist on "2c9d92794152931c7750350e4454e8de860bb287"
Control with a flag, whether the CB atom should be counted as sidechain or backbone atom
The reason for that is when you have a design application where you want to include alaline and glycine as options at the same location. Therefore you need the CB to be part of the sidechain. For classical modeling applications this flag should be set to false, since a significant increase of runtime has been observed when CB is in the sidechain.
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- doc/tests/scripts/sidechain_steps.py 2 additions, 2 deletionsdoc/tests/scripts/sidechain_steps.py
- modelling/pymod/_reconstruct_sidechains.py 8 additions, 18 deletionsmodelling/pymod/_reconstruct_sidechains.py
- modelling/src/sidechain_env_listener.cc 23 additions, 32 deletionsmodelling/src/sidechain_env_listener.cc
- modelling/src/sidechain_env_listener.hh 13 additions, 22 deletionsmodelling/src/sidechain_env_listener.hh
- sidechain/doc/rotamer_constructor.rst 16 additions, 16 deletionssidechain/doc/rotamer_constructor.rst
- sidechain/pymod/export_scwrl_rotamer_constructor.cc 6 additions, 155 deletionssidechain/pymod/export_scwrl_rotamer_constructor.cc
- sidechain/src/scwrl_rotamer_constructor.cc 526 additions, 264 deletionssidechain/src/scwrl_rotamer_constructor.cc
- sidechain/src/scwrl_rotamer_constructor.hh 8 additions, 59 deletionssidechain/src/scwrl_rotamer_constructor.hh
- sidechain/tests/test_frame_construction.cc 1 addition, 7 deletionssidechain/tests/test_frame_construction.cc
- sidechain/tests/test_rotamers.cc 26 additions, 75 deletionssidechain/tests/test_rotamers.cc
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