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In the future, it would be nice to add ligand cif support for automated ligand placement, and more generally more closely integrate the VALDO output in to the XChem pipeline. That's for another time and another PR... |
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This PR introduces a modified version of
analyse_pandda_inspect.py, a COOT plugin script, based on the original version at https://github.com/tkrojer/pandda_inspect_tools/blob/main/inspect_pandda_analyse.py.In addition, this PR extends
valdo/helper.pywithexport_valdo_to_pandda_inspect(), to prepare VALDO output in a format suitable for this plugin.Finally, the final cell in
pipeline.ipynbcalls this function, demonstrating its use.