Alpha Carbon Backbone -> Docked Full Protein Script #22
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Issue: The outputted files of DiffDock - PP contain alpha carbon traces (or backbones) with no other residue atoms. In order to use the output of DiffDock-PP for any further chemical purpose, the residue atoms must be added back in. Previous handling: None. Multiple issues opened and currently unaddressed since GitHub initial commit. New handling: Providing a script and documentation on usage to perform the transformation needed for the files output by DiffDock-PP. Justification for new handling: This is clearly a needed utility based on all the issues. Keeping this separate from the other workflow pipeline in case users have desire for rigid C-alpha backbone without rest of residues.
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Issue:
The outputted files of DiffDock - PP contain alpha carbon traces (or backbones) with no other residue atoms. In order to use the output of DiffDock-PP for any further chemical purpose, the residue atoms must be added back in.
Previous handling:
None. Multiple issues opened and currently unaddressed since GitHub initial commit.
New handling:
Providing a script and documentation on usage to perform the transformation needed for the files output by DiffDock-PP.
Justification for new handling:
This is clearly a needed utility based on all the issues.
Keeping this separate from the other workflow pipeline in case users have desire for rigid C-alpha backbone without rest of residues.