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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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PDB scoring tool. #362

Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

This PR adds a utility score_pdb which accepts an input PDB containing a ligand, scores the interaction energy between the protein and ligand, and outputs the result in the same format as the primarydock app.

It is useful for examining the ligand binding energies of experimental X-ray or cryo-EM structures, as well as debugging models generated by the docker that contain undetected clashes.

primaryodors commented 9 months ago

Removed the OR1A1 hexenol unit test. It fails too often to be a useful indicator of a PR fit to be merged.