ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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When doing "both" with "water" and "not water" on a multi-model file #205

Open russell-taylor opened 2 years ago

russell-taylor commented 2 years ago

mmtbx.probe2 source_selection="not water" target_selection="water" approach=both count_dots=False output.separate_worse_clashes=True output.file_name=C:\tmp\oo_new.kin output.add_kinemage_keyword=True F:/data/Richardsons/oo.pdb output.record_added_hydrogens=True oo.zip

@todo: We are only getting a single output, not one for each model.

@todo: We are not getting the Phantom Hydrogen lines showing up.