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… missing sidechains (with option to disable)
…d block-level tasks
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Adds an optH option to tmol.
Implemented through an OptHSampler that works with the existing build_rotamers sampler, sampling proton positions for C/T/Y/S as specified in parameters. Takes a single option (default True) fix_HNQ that additionally considers flips of H/N/Q as well as tautamerization changes of H.
The model is turn ON by default in pose_stack_from_biotite, but can be disabled with no_optH=True. pose_stack_from_openfold/rosettafold2 are unchanged.
New test added, small bug in fixed_aa_chi_sampler fixed.