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Properly handle keep_sidechains flag in case of disulfid bonds
The ResolveCysteins function is used to optimize the disulfid bond network. The function uses RotamerGroupPtr as input. To allow fixed cysteins also being part of the optimization, the rotamer groups get newly constructed containing only one rotamer with the same SG position as in the input structure.
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- modelling/pymod/_reconstruct_sidechains.py 33 additions, 7 deletionsmodelling/pymod/_reconstruct_sidechains.py
- modelling/src/sidechain_reconstructor.cc 33 additions, 7 deletionsmodelling/src/sidechain_reconstructor.cc
- modelling/src/sidechain_reconstructor.hh 0 additions, 1 deletionmodelling/src/sidechain_reconstructor.hh
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